logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05487807

 MMsINC code: MMs03283663
Type: Neutral
Formula: C15H14ClNO2
SMILES:   Clc1cc2c(nc3c(CC(CC3)C)c2C(O)=O)cc1
InChI:   InChI=1/C15H14ClNO2/c1-8-2-4-12-10(6-8)14(15(18)19)11-7-9(16)3-5-13(11)17-12/h3,5,7-8H,2,4,6H2,1H3,(H,18,19)/t8-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=51.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.735 g/mol  logS: -4.28114  SlogP: 3.71114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439292  Sterimol/B1: 2.76059  Sterimol/B2: 3.18404  Sterimol/B3: 4.73341
  Sterimol/B4: 5.05294  Sterimol/L: 14.4405 
 
 Surface and Volume Properties
  Accessible surface: 474.865  Positive charged surface: 256.289  Negative charged surface: 213.679  Volume: 249.875
  Hydrophobic surface: 357.613  Hydrophilic surface: 117.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03283664
PUBCHEM-ZINC05487807