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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.79
Van der Waals volume 661.05
Polar Surface Area 181.27
Van der Waals Surface Area 1036.28
Refractivity 188.06

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ELEMENTAL PROPERTIESExact Mass 745.273
Isotope Formula C40H43NO13
Dot Disconnected Formula C40H43NO13
Dot Disconnected Isotope Formula C40H43NO13
Composition C (64.42%), H (5.81%), N (1.88%), O (27.89%)
Isotope Composition C (64.42%), H (5.81%), N (1.88%), O (27.89%)
Donor Sites 1
Donor Count 1
Acceptor Sites 14
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count97
Aliphatic Atom Count 36
Aliphatic Bond Count 41
Aromatic Bond Count 18
Asymmetric Atom Count 9
Bond Count 102
Chain Atom Count 24
Chain Bond Count 27
Chiral Center Count 9
Ring Atom Count 30
Ring Bond Count 32
Rotatable Bond Count 13
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 3
Carbo Ring Count 4
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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