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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.62
Van der Waals volume 353.44
Polar Surface Area 92.68
Van der Waals Surface Area 567.21
Refractivity 103.9

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ELEMENTAL PROPERTIESExact Mass 414.131
Isotope Formula C22H22O8
Dot Disconnected Formula C22H22O8
Dot Disconnected Isotope Formula C22H22O8
Composition C (63.76%), H (5.35%), O (30.89%)
Isotope Composition C (63.76%), H (5.35%), O (30.89%)
Donor Sites 1
Donor Count 1
Acceptor Sites 8
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count52
Aliphatic Atom Count 18
Aliphatic Bond Count 22
Aromatic Bond Count 12
Asymmetric Atom Count 4
Bond Count 56
Chain Atom Count 8
Chain Bond Count 9
Chiral Center Count 4
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.