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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.94
Van der Waals volume 403.21
Polar Surface Area 127.45
Van der Waals Surface Area 614.49
Refractivity 122.47

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ELEMENTAL PROPERTIESExact Mass 440.184
Isotope Formula C25H28O7
Dot Disconnected Formula C25H28O7
Dot Disconnected Isotope Formula C25H28O7
Composition C (68.17%), H (6.41%), O (25.43%)
Isotope Composition C (68.17%), H (6.41%), O (25.43%)
Donor Sites 5
Donor Count 5
Acceptor Sites 8
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count60
Aliphatic Atom Count 20
Aliphatic Bond Count 22
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 62
Chain Atom Count 16
Chain Bond Count 17
Chiral Center Count 2
Ring Atom Count 16
Ring Bond Count 17
Rotatable Bond Count 6
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 1

 






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