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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.41
Van der Waals volume 438.38
Polar Surface Area 46.53
Van der Waals Surface Area 744.18
Refractivity 119.22

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ELEMENTAL PROPERTIESExact Mass 416.329
Isotope Formula C27H44O3
Dot Disconnected Formula C27H44O3
Dot Disconnected Isotope Formula C27H44O3
Composition C (77.83%), H (10.64%), O (11.52%)
Isotope Composition C (77.83%), H (10.64%), O (11.52%)
Donor Sites 1
Donor Count 1
Acceptor Sites 3
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count74
Aliphatic Atom Count 30
Aliphatic Bond Count 34
Aromatic Bond Count 0
Asymmetric Atom Count 9
Bond Count 78
Chain Atom Count 8
Chain Bond Count 9
Chiral Center Count 9
Ring Atom Count 22
Ring Bond Count 25
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 1

 






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