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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 9.98
Van der Waals volume 655.75
Polar Surface Area 96.22
Van der Waals Surface Area 1128.18
Refractivity 176.88

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ELEMENTAL PROPERTIESExact Mass 608.502
Isotope Formula C37H68O6
Dot Disconnected Formula C37H68O6
Dot Disconnected Isotope Formula C37H68O6
Composition C (72.98%), H (11.26%), O (15.76%)
Isotope Composition C (72.98%), H (11.26%), O (15.76%)
Donor Sites 3
Donor Count 3
Acceptor Sites 6
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count111
Aliphatic Atom Count 43
Aliphatic Bond Count 44
Aromatic Bond Count 0
Asymmetric Atom Count 6
Bond Count 112
Chain Atom Count 33
Chain Bond Count 34
Chiral Center Count 6
Ring Atom Count 10
Ring Bond Count 10
Rotatable Bond Count 28
Stereo Double Bond Count 0
Aliphatic Ring Count 2
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 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 5
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 5
Smallest Ring System Size 1

 






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