NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.13
Van der Waals volume 753.69
Polar Surface Area 171.17
Van der Waals Surface Area 1200.05
Refractivity 221.48

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ELEMENTAL PROPERTIESExact Mass 824.4
Isotope Formula C46H56N4O10
Dot Disconnected Formula C46H56N4O10
Dot Disconnected Isotope Formula C46H56N4O10
Composition C (66.97%), H (6.84%), N (6.79%), O (19.39%)
Isotope Composition C (66.97%), H (6.84%), N (6.79%), O (19.39%)
Donor Sites 3
Donor Count 3
Acceptor Sites 13
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count116
Aliphatic Atom Count 45
Aliphatic Bond Count 52
Aromatic Bond Count 16
Asymmetric Atom Count 11
Bond Count 124
Chain Atom Count 22
Chain Bond Count 23
Chiral Center Count 11
Ring Atom Count 38
Ring Bond Count 45
Rotatable Bond Count 10
Stereo Double Bond Count 0
Aliphatic Ring Count 6
Aromatic Ring Count 3
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 6
Fused Aromatic Ring Count 2
Fused Ring Count 9
Hetero Ring Count 6
Heteroaliphatic Ring Count 5
Heteroaromatic Ring Count 1
Largest Ring Size 9
Largest Ring System Size 5
Ring Count 9
Smallest Ring Size 5
Smallest Ring System Size 4

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.