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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.71
Van der Waals volume 752.1
Polar Surface Area 218.99
Van der Waals Surface Area 1202.79
Refractivity 201.11

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ELEMENTAL PROPERTIESExact Mass 780.466
Isotope Formula C42H68O13
Dot Disconnected Formula C42H68O13
Dot Disconnected Isotope Formula C42H68O13
Composition C (64.59%), H (8.78%), O (26.63%)
Isotope Composition C (64.59%), H (8.78%), O (26.63%)
Donor Sites 9
Donor Count 9
Acceptor Sites 13
Acceptor Count 13


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TOPOLOGICAL PROPERTIESAtom Count123
Aliphatic Atom Count 55
Aliphatic Bond Count 61
Aromatic Bond Count 0
Asymmetric Atom Count 19
Bond Count 129
Chain Atom Count 21
Chain Bond Count 23
Chiral Center Count 19
Ring Atom Count 34
Ring Bond Count 38
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 7
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 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 7
Smallest Ring Size 6
Smallest Ring System Size 1

 






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