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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.35
Van der Waals volume 351.8
Polar Surface Area 64.61
Van der Waals Surface Area 575.68
Refractivity 103.37

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ELEMENTAL PROPERTIESExact Mass 400.152
Isotope Formula C22H24O7
Dot Disconnected Formula C22H24O7
Dot Disconnected Isotope Formula C22H24O7
Composition C (65.99%), H (6.04%), O (27.97%)
Isotope Composition C (65.99%), H (6.04%), O (27.97%)
Donor Sites 0
Donor Count 0
Acceptor Sites 7
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count53
Aliphatic Atom Count 17
Aliphatic Bond Count 21
Aromatic Bond Count 12
Asymmetric Atom Count 4
Bond Count 57
Chain Atom Count 6
Chain Bond Count 8
Chiral Center Count 4
Ring Atom Count 23
Ring Bond Count 25
Rotatable Bond Count 5
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 2
Fused Aromatic Ring Count 0
Fused Ring Count 4
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 5
Smallest Ring System Size 1

 






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