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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.93
Van der Waals volume 423.31
Polar Surface Area 38.69
Van der Waals Surface Area 699
Refractivity 120.27

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ELEMENTAL PROPERTIESExact Mass 414.313
Isotope Formula C27H42O3
Dot Disconnected Formula C27H42O3
Dot Disconnected Isotope Formula C27H42O3
Composition C (78.21%), H (10.21%), O (11.58%)
Isotope Composition C (78.21%), H (10.21%), O (11.58%)
Donor Sites 1
Donor Count 1
Acceptor Sites 3
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count72
Aliphatic Atom Count 30
Aliphatic Bond Count 35
Aromatic Bond Count 0
Asymmetric Atom Count 11
Bond Count 77
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 11
Ring Atom Count 25
Ring Bond Count 30
Rotatable Bond Count 0
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 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 6
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 6

 






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