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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.33
Van der Waals volume 421.76
Polar Surface Area 79.29
Van der Waals Surface Area 681.6
Refractivity 121.29

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ELEMENTAL PROPERTIESExact Mass 418.272
Isotope Formula C25H38O5
Dot Disconnected Formula C25H38O5
Dot Disconnected Isotope Formula C25H38O5
Composition C (71.74%), H (9.15%), O (19.11%)
Isotope Composition C (71.74%), H (9.15%), O (19.11%)
Donor Sites 2
Donor Count 2
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count68
Aliphatic Atom Count 30
Aliphatic Bond Count 31
Aromatic Bond Count 0
Asymmetric Atom Count 5
Bond Count 69
Chain Atom Count 18
Chain Bond Count 18
Chiral Center Count 5
Ring Atom Count 12
Ring Bond Count 13
Rotatable Bond Count 8
Stereo Double Bond Count 2
Aliphatic Ring Count 2
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 11
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 3
Smallest Ring System Size 2

 






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