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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.1
Van der Waals volume 323.37
Polar Surface Area 74.6
Van der Waals Surface Area 520.31
Refractivity 93.86

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ELEMENTAL PROPERTIESExact Mass 332.199
Isotope Formula C20H28O4
Dot Disconnected Formula C20H28O4
Dot Disconnected Isotope Formula C20H28O4
Composition C (72.26%), H (8.49%), O (19.25%)
Isotope Composition C (72.26%), H (8.49%), O (19.25%)
Donor Sites 2
Donor Count 2
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count52
Aliphatic Atom Count 24
Aliphatic Bond Count 26
Aromatic Bond Count 0
Asymmetric Atom Count 5
Bond Count 54
Chain Atom Count 9
Chain Bond Count 9
Chiral Center Count 5
Ring Atom Count 15
Ring Bond Count 17
Rotatable Bond Count 0
Stereo Double Bond Count 1
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 11
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 3
Smallest Ring System Size 3

 






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