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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.58
Van der Waals volume 1003.54
Polar Surface Area 333.67
Van der Waals Surface Area 1594.33
Refractivity 69.61

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ELEMENTAL PROPERTIESExact Mass 1072.58
Isotope Formula C54H88O21
Dot Disconnected Formula C54H88O21
Dot Disconnected Isotope Formula C54H88O21
Composition C (60.43%), H (8.26%), O (31.31%)
Isotope Composition C (60.43%), H (8.26%), O (31.31%)
Donor Sites 12
Donor Count 12
Acceptor Sites 21
Acceptor Count 20


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TOPOLOGICAL PROPERTIESAtom Count163
Aliphatic Atom Count 75
Aliphatic Bond Count 83
Aromatic Bond Count 0
Asymmetric Atom Count 28
Bond Count 171
Chain Atom Count 29
Chain Bond Count 33
Chiral Center Count 28
Ring Atom Count 46
Ring Bond Count 50
Rotatable Bond Count 12
Stereo Double Bond Count 0
Aliphatic Ring Count 9
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 4
Heteroaliphatic Ring Count 4
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 9
Smallest Ring Size 6
Smallest Ring System Size 1

 






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