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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.59
Van der Waals volume 995.43
Polar Surface Area 353.9
Van der Waals Surface Area 1571.16
Refractivity 257.56

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ELEMENTAL PROPERTIESExact Mass 1074.56
Isotope Formula C53H86O22
Dot Disconnected Formula C53H86O22
Dot Disconnected Isotope Formula C53H86O22
Composition C (59.2%), H (8.06%), O (32.74%)
Isotope Composition C (59.2%), H (8.06%), O (32.74%)
Donor Sites 13
Donor Count 13
Acceptor Sites 22
Acceptor Count 21


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TOPOLOGICAL PROPERTIESAtom Count161
Aliphatic Atom Count 75
Aliphatic Bond Count 83
Aromatic Bond Count 0
Asymmetric Atom Count 28
Bond Count 169
Chain Atom Count 29
Chain Bond Count 33
Chiral Center Count 28
Ring Atom Count 46
Ring Bond Count 50
Rotatable Bond Count 12
Stereo Double Bond Count 0
Aliphatic Ring Count 9
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 4
Heteroaliphatic Ring Count 4
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 9
Smallest Ring Size 6
Smallest Ring System Size 1

 






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