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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 7.88
Van der Waals volume 566.77
Polar Surface Area 152.98
Van der Waals Surface Area 836.21
Refractivity 188.12

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ELEMENTAL PROPERTIESExact Mass 676.173
Isotope Formula C42H28O9
Dot Disconnected Formula C42H28O9
Dot Disconnected Isotope Formula C42H28O9
Composition C (74.55%), H (4.17%), O (21.28%)
Isotope Composition C (74.55%), H (4.17%), O (21.28%)
Donor Sites 6
Donor Count 6
Acceptor Sites 8
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count79
Aliphatic Atom Count 12
Aliphatic Bond Count 20
Aromatic Bond Count 40
Asymmetric Atom Count 4
Bond Count 88
Chain Atom Count 6
Chain Bond Count 9
Chiral Center Count 4
Ring Atom Count 45
Ring Bond Count 51
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 7
Carbo Ring Count 7
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 6
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 2
Fused Ring Count 7
Hetero Ring Count 3
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 1
Largest Ring Size 9
Largest Ring System Size 7
Ring Count 10
Smallest Ring Size 5
Smallest Ring System Size 1

 






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