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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.81
Van der Waals volume 344.68
Polar Surface Area 72.45
Van der Waals Surface Area 560.09
Refractivity 102.49

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ELEMENTAL PROPERTIESExact Mass 398.137
Isotope Formula C22H22O7
Dot Disconnected Formula C22H22O7
Dot Disconnected Isotope Formula C22H22O7
Composition C (66.32%), H (5.57%), O (28.11%)
Isotope Composition C (66.32%), H (5.57%), O (28.11%)
Donor Sites 0
Donor Count 0
Acceptor Sites 7
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count51
Aliphatic Atom Count 17
Aliphatic Bond Count 21
Aromatic Bond Count 12
Asymmetric Atom Count 3
Bond Count 55
Chain Atom Count 7
Chain Bond Count 8
Chiral Center Count 3
Ring Atom Count 22
Ring Bond Count 25
Rotatable Bond Count 4
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 2
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 1

 






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