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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 9.99
Van der Waals volume 463.26
Polar Surface Area 29.46
Van der Waals Surface Area 813.43
Refractivity 130.33

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ELEMENTAL PROPERTIESExact Mass 416.365
Isotope Formula C28H48O2
Dot Disconnected Formula C28H48O2
Dot Disconnected Isotope Formula C28H48O2
Composition C (80.71%), H (11.61%), O (7.68%)
Isotope Composition C (80.71%), H (11.61%), O (7.68%)
Donor Sites 1
Donor Count 1
Acceptor Sites 2
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count78
Aliphatic Atom Count 24
Aliphatic Bond Count 25
Aromatic Bond Count 6
Asymmetric Atom Count 3
Bond Count 79
Chain Atom Count 20
Chain Bond Count 20
Chiral Center Count 3
Ring Atom Count 10
Ring Bond Count 11
Rotatable Bond Count 12
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
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 2
Smallest Ring Size 6
Smallest Ring System Size 2

 






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