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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.44
Van der Waals volume 614.79
Polar Surface Area 102.29
Van der Waals Surface Area 1022.56
Refractivity 169.13

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ELEMENTAL PROPERTIESExact Mass 602.418
Isotope Formula C36H58O7
Dot Disconnected Formula C36H58O7
Dot Disconnected Isotope Formula C36H58O7
Composition C (71.72%), H (9.7%), O (18.58%)
Isotope Composition C (71.72%), H (9.7%), O (18.58%)
Donor Sites 2
Donor Count 2
Acceptor Sites 7
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count101
Aliphatic Atom Count 43
Aliphatic Bond Count 46
Aromatic Bond Count 0
Asymmetric Atom Count 10
Bond Count 104
Chain Atom Count 25
Chain Bond Count 26
Chiral Center Count 10
Ring Atom Count 18
Ring Bond Count 20
Rotatable Bond Count 11
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 1

 






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