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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 11.8
Van der Waals volume 669.31
Polar Surface Area 64.99
Van der Waals Surface Area 1154.36
Refractivity 182.39

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ELEMENTAL PROPERTIESExact Mass 618.522
Isotope Formula C39H70O5
Dot Disconnected Formula C39H70O5
Dot Disconnected Isotope Formula C39H70O5
Composition C (75.68%), H (11.4%), O (12.92%)
Isotope Composition C (75.68%), H (11.4%), O (12.92%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count114
Aliphatic Atom Count 44
Aliphatic Bond Count 46
Aromatic Bond Count 0
Asymmetric Atom Count 8
Bond Count 116
Chain Atom Count 29
Chain Bond Count 31
Chiral Center Count 8
Ring Atom Count 15
Ring Bond Count 15
Rotatable Bond Count 25
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 0
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 5
Largest Ring System Size 1
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 1

 






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