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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.17
Van der Waals volume 511.29
Polar Surface Area 166.14
Van der Waals Surface Area 803.2
Refractivity 137.77

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ELEMENTAL PROPERTIESExact Mass 552.293
Isotope Formula C29H44O10
Dot Disconnected Formula C29H44O10
Dot Disconnected Isotope Formula C29H44O10
Composition C (63.03%), H (8.02%), O (28.95%)
Isotope Composition C (63.03%), H (8.02%), O (28.95%)
Donor Sites 6
Donor Count 6
Acceptor Sites 10
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count83
Aliphatic Atom Count 39
Aliphatic Bond Count 44
Aromatic Bond Count 0
Asymmetric Atom Count 13
Bond Count 88
Chain Atom Count 11
Chain Bond Count 13
Chiral Center Count 13
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.