NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.98
Van der Waals volume 365.68
Polar Surface Area 149.07
Van der Waals Surface Area 561.75
Refractivity 106.06

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ELEMENTAL PROPERTIESExact Mass 420.142
Isotope Formula C21H24O9
Dot Disconnected Formula C21H24O9
Dot Disconnected Isotope Formula C21H24O9
Composition C (59.99%), H (5.75%), O (34.25%)
Isotope Composition C (59.99%), H (5.75%), O (34.25%)
Donor Sites 6
Donor Count 6
Acceptor Sites 9
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 18
Aliphatic Bond Count 20
Aromatic Bond Count 12
Asymmetric Atom Count 5
Bond Count 56
Chain Atom Count 12
Chain Bond Count 14
Chiral Center Count 5
Ring Atom Count 18
Ring Bond Count 18
Rotatable Bond Count 6
Stereo Double Bond Count 1
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 0
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 1

 






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