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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.16
Van der Waals volume 490.88
Polar Surface Area 225.06
Van der Waals Surface Area 754.63
Refractivity 134.3

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ELEMENTAL PROPERTIESExact Mass 580.179
Isotope Formula C27H32O14
Dot Disconnected Formula C27H32O14
Dot Disconnected Isotope Formula C27H32O14
Composition C (55.86%), H (5.56%), O (38.58%)
Isotope Composition C (55.86%), H (5.56%), O (38.58%)
Donor Sites 8
Donor Count 8
Acceptor Sites 15
Acceptor Count 14


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TOPOLOGICAL PROPERTIESAtom Count73
Aliphatic Atom Count 29
Aliphatic Bond Count 33
Aromatic Bond Count 12
Asymmetric Atom Count 11
Bond Count 77
Chain Atom Count 13
Chain Bond Count 16
Chiral Center Count 11
Ring Atom Count 28
Ring Bond Count 29
Rotatable Bond Count 6
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 5
Smallest Ring Size 6
Smallest Ring System Size 1

 






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