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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.04
Van der Waals volume 368.35
Polar Surface Area 105.45
Van der Waals Surface Area 562.06
Refractivity 118.56

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ELEMENTAL PROPERTIESExact Mass 434.137
Isotope Formula C25H22O7
Dot Disconnected Formula C25H22O7
Dot Disconnected Isotope Formula C25H22O7
Composition C (69.12%), H (5.1%), O (25.78%)
Isotope Composition C (69.12%), H (5.1%), O (25.78%)
Donor Sites 3
Donor Count 3
Acceptor Sites 8
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 16
Aliphatic Bond Count 20
Aromatic Bond Count 17
Asymmetric Atom Count 1
Bond Count 59
Chain Atom Count 8
Chain Bond Count 8
Chiral Center Count 1
Ring Atom Count 24
Ring Bond Count 29
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 3
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 2
Fused Ring Count 6
Hetero Ring Count 3
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 6
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 6

 






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