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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.15
Van der Waals volume 359.73
Polar Surface Area 86.99
Van der Waals Surface Area 563.58
Refractivity 109.63

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ELEMENTAL PROPERTIESExact Mass 382.178
Isotope Formula C23H26O5
Dot Disconnected Formula C23H26O5
Dot Disconnected Isotope Formula C23H26O5
Composition C (72.23%), H (6.85%), O (20.92%)
Isotope Composition C (72.23%), H (6.85%), O (20.92%)
Donor Sites 3
Donor Count 3
Acceptor Sites 6
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 16
Aliphatic Bond Count 18
Aromatic Bond Count 12
Asymmetric Atom Count 1
Bond Count 56
Chain Atom Count 12
Chain Bond Count 13
Chiral Center Count 1
Ring Atom Count 16
Ring Bond Count 17
Rotatable Bond Count 4
Stereo Double Bond Count 4
Aliphatic Ring Count 1
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
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 3
Smallest Ring Size 6
Smallest Ring System Size 1

 






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