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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 11.53
Van der Waals volume 935.28
Polar Surface Area 181.08
Van der Waals Surface Area 1510.42
Refractivity 267.62

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ELEMENTAL PROPERTIESExact Mass 921.597
Isotope Formula C54H83NO11
Dot Disconnected Formula C54H83NO11
Dot Disconnected Isotope Formula C54H83NO11
Composition C (70.33%), H (9.07%), N (1.52%), O (19.08%)
Isotope Composition C (70.33%), H (9.07%), N (1.52%), O (19.08%)
Donor Sites 5
Donor Count 5
Acceptor Sites 12
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count149
Aliphatic Atom Count 60
Aliphatic Bond Count 61
Aromatic Bond Count 6
Asymmetric Atom Count 6
Bond Count 150
Chain Atom Count 54
Chain Bond Count 55
Chiral Center Count 6
Ring Atom Count 12
Ring Bond Count 12
Rotatable Bond Count 39
Stereo Double Bond Count 6
Aliphatic Ring Count 1
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 1

 






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