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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -1.63
Van der Waals volume 640.73
Polar Surface Area 242.13
Van der Waals Surface Area 1001.75
Refractivity 169.2

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ELEMENTAL PROPERTIESExact Mass 712.331
Isotope Formula C35H52O15
Dot Disconnected Formula C35H52O15
Dot Disconnected Isotope Formula C35H52O15
Composition C (58.98%), H (7.35%), O (33.67%)
Isotope Composition C (58.98%), H (7.35%), O (33.67%)
Donor Sites 8
Donor Count 8
Acceptor Sites 16
Acceptor Count 14


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TOPOLOGICAL PROPERTIESAtom Count102
Aliphatic Atom Count 50
Aliphatic Bond Count 56
Aromatic Bond Count 0
Asymmetric Atom Count 18
Bond Count 108
Chain Atom Count 16
Chain Bond Count 19
Chiral Center Count 18
Ring Atom Count 34
Ring Bond Count 37
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 7
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 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 7
Smallest Ring Size 5
Smallest Ring System Size 1

 






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