NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.47
Van der Waals volume 437.84
Polar Surface Area 193.58
Van der Waals Surface Area 682.84
Refractivity 123.99

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ELEMENTAL PROPERTIESExact Mass 546.101
Isotope Formula C25H22O14
Dot Disconnected Formula C25H22O14
Dot Disconnected Isotope Formula C25H22O14
Composition C (54.95%), H (4.06%), O (40.99%)
Isotope Composition C (54.95%), H (4.06%), O (40.99%)
Donor Sites 3
Donor Count 3
Acceptor Sites 14
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count61
Aliphatic Atom Count 23
Aliphatic Bond Count 24
Aromatic Bond Count 19
Asymmetric Atom Count 5
Bond Count 65
Chain Atom Count 17
Chain Bond Count 18
Chiral Center Count 5
Ring Atom Count 22
Ring Bond Count 25
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 4
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 4
Fused Ring Count 4
Hetero Ring Count 3
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 2
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 6
Smallest Ring System Size 1

 






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