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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.82
Van der Waals volume 445.61
Polar Surface Area 76.13
Van der Waals Surface Area 713.3
Refractivity 124.81

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ELEMENTAL PROPERTIESExact Mass 456.288
Isotope Formula C28H40O5
Dot Disconnected Formula C28H40O5
Dot Disconnected Isotope Formula C28H40O5
Composition C (73.65%), H (8.83%), O (17.52%)
Isotope Composition C (73.65%), H (8.83%), O (17.52%)
Donor Sites 1
Donor Count 1
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count73
Aliphatic Atom Count 33
Aliphatic Bond Count 38
Aromatic Bond Count 0
Asymmetric Atom Count 13
Bond Count 78
Chain Atom Count 9
Chain Bond Count 10
Chiral Center Count 13
Ring Atom Count 24
Ring Bond Count 28
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 6
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
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 6
Smallest Ring Size 3
Smallest Ring System Size 1

 






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