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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.27
Van der Waals volume 488.57
Polar Surface Area 162.98
Van der Waals Surface Area 768.28
Refractivity 132.37

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ELEMENTAL PROPERTIESExact Mass 536.262
Isotope Formula C28H40O10
Dot Disconnected Formula C28H40O10
Dot Disconnected Isotope Formula C28H40O10
Composition C (62.67%), H (7.51%), O (29.82%)
Isotope Composition C (62.67%), H (7.51%), O (29.82%)
Donor Sites 5
Donor Count 5
Acceptor Sites 11
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count78
Aliphatic Atom Count 38
Aliphatic Bond Count 43
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 83
Chain Atom Count 10
Chain Bond Count 12
Chiral Center Count 12
Ring Atom Count 28
Ring Bond Count 31
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 6
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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