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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.54
Van der Waals volume 763.29
Polar Surface Area 221.29
Van der Waals Surface Area 1188.72
Refractivity 218.29

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ELEMENTAL PROPERTIESExact Mass 853.331
Isotope Formula C47H51NO14
Dot Disconnected Formula C47H51NO14
Dot Disconnected Isotope Formula C47H51NO14
Composition C (66.11%), H (6.02%), N (1.64%), O (26.23%)
Isotope Composition C (66.11%), H (6.02%), N (1.64%), O (26.23%)
Donor Sites 4
Donor Count 4
Acceptor Sites 16
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count113
Aliphatic Atom Count 44
Aliphatic Bond Count 50
Aromatic Bond Count 18
Asymmetric Atom Count 11
Bond Count 119
Chain Atom Count 27
Chain Bond Count 30
Chiral Center Count 11
Ring Atom Count 35
Ring Bond Count 38
Rotatable Bond Count 14
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 3
Carbo Ring Count 6
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 3
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 8
Largest Ring System Size 4
Ring Count 7
Smallest Ring Size 4
Smallest Ring System Size 1

 






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