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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.4
Van der Waals volume 365.61
Polar Surface Area 153.75
Van der Waals Surface Area 553.96
Refractivity 106.24

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ELEMENTAL PROPERTIESExact Mass 430.126
Isotope Formula C22H22O9
Dot Disconnected Formula C22H22O9
Dot Disconnected Isotope Formula C22H22O9
Composition C (61.39%), H (5.15%), O (33.46%)
Isotope Composition C (61.39%), H (5.15%), O (33.46%)
Donor Sites 5
Donor Count 5
Acceptor Sites 10
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count53
Aliphatic Atom Count 19
Aliphatic Bond Count 22
Aromatic Bond Count 12
Asymmetric Atom Count 6
Bond Count 56
Chain Atom Count 11
Chain Bond Count 12
Chiral Center Count 6
Ring Atom Count 20
Ring Bond Count 22
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 2
Carbo Ring Count 3
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
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 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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