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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 7.02
Van der Waals volume 434.73
Polar Surface Area 55.76
Van der Waals Surface Area 727.38
Refractivity 122.84

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ELEMENTAL PROPERTIESExact Mass 418.308
Isotope Formula C26H42O4
Dot Disconnected Formula C26H42O4
Dot Disconnected Isotope Formula C26H42O4
Composition C (74.6%), H (10.11%), O (15.29%)
Isotope Composition C (74.6%), H (10.11%), O (15.29%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count72
Aliphatic Atom Count 30
Aliphatic Bond Count 32
Aromatic Bond Count 0
Asymmetric Atom Count 3
Bond Count 74
Chain Atom Count 15
Chain Bond Count 15
Chiral Center Count 3
Ring Atom Count 15
Ring Bond Count 17
Rotatable Bond Count 12
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 3

 






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