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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 6.64
Van der Waals volume 482.47
Polar Surface Area 57.53
Van der Waals Surface Area 794.05
Refractivity 132.63

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ELEMENTAL PROPERTIESExact Mass 456.36
Isotope Formula C30H48O3
Dot Disconnected Formula C30H48O3
Dot Disconnected Isotope Formula C30H48O3
Composition C (78.9%), H (10.59%), O (10.51%)
Isotope Composition C (78.9%), H (10.59%), O (10.51%)
Donor Sites 2
Donor Count 2
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count81
Aliphatic Atom Count 33
Aliphatic Bond Count 37
Aromatic Bond Count 0
Asymmetric Atom Count 10
Bond Count 85
Chain Atom Count 12
Chain Bond Count 12
Chiral Center Count 10
Ring Atom Count 21
Ring Bond Count 25
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 5
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 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 5

 






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