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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.99
Van der Waals volume 767.73
Polar Surface Area 218.99
Van der Waals Surface Area 1238
Refractivity 202.06

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ELEMENTAL PROPERTIESExact Mass 784.497
Isotope Formula C42H72O13
Dot Disconnected Formula C42H72O13
Dot Disconnected Isotope Formula C42H72O13
Composition C (64.26%), H (9.24%), O (26.5%)
Isotope Composition C (64.26%), H (9.24%), O (26.5%)
Donor Sites 9
Donor Count 9
Acceptor Sites 13
Acceptor Count 13


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TOPOLOGICAL PROPERTIESAtom Count127
Aliphatic Atom Count 55
Aliphatic Bond Count 60
Aromatic Bond Count 0
Asymmetric Atom Count 20
Bond Count 132
Chain Atom Count 26
Chain Bond Count 28
Chiral Center Count 20
Ring Atom Count 29
Ring Bond Count 32
Rotatable Bond Count 10
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.