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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.9
Van der Waals volume 575.22
Polar Surface Area 153.45
Van der Waals Surface Area 924.93
Refractivity 157.06

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ELEMENTAL PROPERTIESExact Mass 631.299
Isotope Formula C33H45NO11
Dot Disconnected Formula C33H45NO11
Dot Disconnected Isotope Formula C33H45NO11
Composition C (62.74%), H (7.18%), N (2.22%), O (27.86%)
Isotope Composition C (62.74%), H (7.18%), N (2.22%), O (27.86%)
Donor Sites 3
Donor Count 3
Acceptor Sites 12
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count90
Aliphatic Atom Count 39
Aliphatic Bond Count 45
Aromatic Bond Count 6
Asymmetric Atom Count 15
Bond Count 96
Chain Atom Count 20
Chain Bond Count 21
Chiral Center Count 15
Ring Atom Count 25
Ring Bond Count 30
Rotatable Bond Count 10
Stereo Double Bond Count 0
Aliphatic Ring Count 6
Aromatic Ring Count 1
Carbo Ring Count 6
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 6
Fused Aromatic Ring Count 0
Fused Ring Count 6
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 6
Ring Count 7
Smallest Ring Size 5
Smallest Ring System Size 1

 






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