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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.97
Van der Waals volume 488.17
Polar Surface Area 165.89
Van der Waals Surface Area 712.94
Refractivity 134.07

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ELEMENTAL PROPERTIESExact Mass 548.226
Isotope Formula C28H36O11
Dot Disconnected Formula C28H36O11
Dot Disconnected Isotope Formula C28H36O11
Composition C (61.3%), H (6.61%), O (32.08%)
Isotope Composition C (61.3%), H (6.61%), O (32.08%)
Donor Sites 3
Donor Count 3
Acceptor Sites 12
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count75
Aliphatic Atom Count 39
Aliphatic Bond Count 43
Aromatic Bond Count 0
Asymmetric Atom Count 10
Bond Count 79
Chain Atom Count 20
Chain Bond Count 20
Chiral Center Count 10
Ring Atom Count 19
Ring Bond Count 23
Rotatable Bond Count 6
Stereo Double Bond Count 1
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 5

 






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