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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.18
Van der Waals volume 376.32
Polar Surface Area 155.14
Van der Waals Surface Area 566.82
Refractivity 117.67

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ELEMENTAL PROPERTIESExact Mass 446.121
Isotope Formula C22H22O10
Dot Disconnected Formula C22H22O10
Dot Disconnected Isotope Formula C22H22O10
Composition C (59.19%), H (4.97%), O (35.84%)
Isotope Composition C (59.19%), H (4.97%), O (35.84%)
Donor Sites 5
Donor Count 5
Acceptor Sites 10
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count54
Aliphatic Atom Count 16
Aliphatic Bond Count 18
Aromatic Bond Count 17
Asymmetric Atom Count 5
Bond Count 57
Chain Atom Count 10
Chain Bond Count 12
Chiral Center Count 5
Ring Atom Count 22
Ring Bond Count 23
Rotatable Bond Count 5
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 2
Fused Ring Count 2
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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