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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.76
Van der Waals volume 359.28
Polar Surface Area 183.21
Van der Waals Surface Area 526.36
Refractivity 104.93

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ELEMENTAL PROPERTIESExact Mass 446.085
Isotope Formula C21H18O11
Dot Disconnected Formula C21H18O11
Dot Disconnected Isotope Formula C21H18O11
Composition C (56.51%), H (4.06%), O (39.43%)
Isotope Composition C (56.51%), H (4.06%), O (39.43%)
Donor Sites 6
Donor Count 6
Acceptor Sites 13
Acceptor Count 11


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TOPOLOGICAL PROPERTIESAtom Count50
Aliphatic Atom Count 16
Aliphatic Bond Count 18
Aromatic Bond Count 17
Asymmetric Atom Count 5
Bond Count 53
Chain Atom Count 10
Chain Bond Count 12
Chiral Center Count 5
Ring Atom Count 22
Ring Bond Count 23
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 2
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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