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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.95
Van der Waals volume 385.76
Polar Surface Area 69.67
Van der Waals Surface Area 602.67
Refractivity 118.18

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ELEMENTAL PROPERTIESExact Mass 408.194
Isotope Formula C25H28O5
Dot Disconnected Formula C25H28O5
Dot Disconnected Isotope Formula C25H28O5
Composition C (73.51%), H (6.91%), O (19.58%)
Isotope Composition C (73.51%), H (6.91%), O (19.58%)
Donor Sites 0
Donor Count 0
Acceptor Sites 7
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count58
Aliphatic Atom Count 24
Aliphatic Bond Count 26
Aromatic Bond Count 6
Asymmetric Atom Count 1
Bond Count 60
Chain Atom Count 16
Chain Bond Count 16
Chiral Center Count 1
Ring Atom Count 14
Ring Bond Count 16
Rotatable Bond Count 6
Stereo Double Bond Count 2
Aliphatic Ring Count 2
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 3

 






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