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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.85
Van der Waals volume 742.22
Polar Surface Area 181.27
Van der Waals Surface Area 1183.63
Refractivity 199.96

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ELEMENTAL PROPERTIESExact Mass 783.383
Isotope Formula C42H57NO13
Dot Disconnected Formula C42H57NO13
Dot Disconnected Isotope Formula C42H57NO13
Composition C (64.35%), H (7.33%), N (1.79%), O (26.53%)
Isotope Composition C (64.35%), H (7.33%), N (1.79%), O (26.53%)
Donor Sites 1
Donor Count 1
Acceptor Sites 14
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count113
Aliphatic Atom Count 50
Aliphatic Bond Count 53
Aromatic Bond Count 6
Asymmetric Atom Count 11
Bond Count 116
Chain Atom Count 35
Chain Bond Count 36
Chiral Center Count 11
Ring Atom Count 21
Ring Bond Count 23
Rotatable Bond Count 16
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 1
Carbo Ring Count 4
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 8
Largest Ring System Size 3
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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