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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.38
Van der Waals volume 363.4
Polar Surface Area 116.45
Van der Waals Surface Area 565.29
Refractivity 111.79

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ELEMENTAL PROPERTIESExact Mass 412.152
Isotope Formula C23H24O7
Dot Disconnected Formula C23H24O7
Dot Disconnected Isotope Formula C23H24O7
Composition C (66.98%), H (5.87%), O (27.15%)
Isotope Composition C (66.98%), H (5.87%), O (27.15%)
Donor Sites 4
Donor Count 4
Acceptor Sites 7
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 16
Aliphatic Bond Count 17
Aromatic Bond Count 16
Asymmetric Atom Count 1
Bond Count 57
Chain Atom Count 13
Chain Bond Count 13
Chiral Center Count 1
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 3
Fused Ring Count 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 4

 






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