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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.61
Van der Waals volume 287.51
Polar Surface Area 90.15
Van der Waals Surface Area 449.87
Refractivity 85.99

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ELEMENTAL PROPERTIESExact Mass 316.131
Isotope Formula C18H20O5
Dot Disconnected Formula C18H20O5
Dot Disconnected Isotope Formula C18H20O5
Composition C (68.34%), H (6.37%), O (25.29%)
Isotope Composition C (68.34%), H (6.37%), O (25.29%)
Donor Sites 4
Donor Count 4
Acceptor Sites 5
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count43
Aliphatic Atom Count 11
Aliphatic Bond Count 13
Aromatic Bond Count 12
Asymmetric Atom Count 4
Bond Count 45
Chain Atom Count 6
Chain Bond Count 8
Chiral Center Count 4
Ring Atom Count 17
Ring Bond Count 17
Rotatable Bond Count 2
Stereo Double Bond Count 0
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 5
Smallest Ring System Size 1

 






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