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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 8.6
Van der Waals volume 663.57
Polar Surface Area 116.45
Van der Waals Surface Area 1135.03
Refractivity 178.55

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ELEMENTAL PROPERTIESExact Mass 624.497
Isotope Formula C37H68O7
Dot Disconnected Formula C37H68O7
Dot Disconnected Isotope Formula C37H68O7
Composition C (71.11%), H (10.97%), O (17.92%)
Isotope Composition C (71.11%), H (10.97%), O (17.92%)
Donor Sites 4
Donor Count 4
Acceptor Sites 7
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count112
Aliphatic Atom Count 44
Aliphatic Bond Count 45
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 113
Chain Atom Count 34
Chain Bond Count 35
Chiral Center Count 7
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.