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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.88
Van der Waals volume 288.92
Polar Surface Area 121.13
Van der Waals Surface Area 429.33
Refractivity 90.65

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ELEMENTAL PROPERTIESExact Mass 344.09
Isotope Formula C18H16O7
Dot Disconnected Formula C18H16O7
Dot Disconnected Isotope Formula C18H16O7
Composition C (62.79%), H (4.68%), O (32.53%)
Isotope Composition C (62.79%), H (4.68%), O (32.53%)
Donor Sites 3
Donor Count 3
Acceptor Sites 10
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count41
Aliphatic Atom Count 19
Aliphatic Bond Count 21
Aromatic Bond Count 6
Asymmetric Atom Count 1
Bond Count 43
Chain Atom Count 12
Chain Bond Count 12
Chiral Center Count 1
Ring Atom Count 13
Ring Bond Count 15
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 3

 






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