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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 9.37
Van der Waals volume 607.02
Polar Surface Area 83.83
Van der Waals Surface Area 978.63
Refractivity 174.17

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ELEMENTAL PROPERTIESExact Mass 602.397
Isotope Formula C39H54O5
Dot Disconnected Formula C39H54O5
Dot Disconnected Isotope Formula C39H54O5
Composition C (77.7%), H (9.03%), O (13.27%)
Isotope Composition C (77.7%), H (9.03%), O (13.27%)
Donor Sites 2
Donor Count 2
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count98
Aliphatic Atom Count 38
Aliphatic Bond Count 43
Aromatic Bond Count 6
Asymmetric Atom Count 10
Bond Count 103
Chain Atom Count 17
Chain Bond Count 18
Chiral Center Count 10
Ring Atom Count 27
Ring Bond Count 31
Rotatable Bond Count 6
Stereo Double Bond Count 1
Aliphatic Ring Count 5
Aromatic Ring Count 1
Carbo Ring Count 6
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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