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ASINEX-ZINC00333764

 MMsINC code: MMs00120025
Type: Neutral
Formula: C12H10ClNO
SMILES:   Clc1nc2c(cc1C=O)c(cc(c2)C)C
InChI:   InChI=1/C12H10ClNO/c1-7-3-8(2)10-5-9(6-15)12(13)14-11(10)4-7/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.671 g/mol  logS: -3.97292  SlogP: 3.31754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0175397  Sterimol/B1: 2.5123  Sterimol/B2: 2.5154  Sterimol/B3: 4.08427
  Sterimol/B4: 5.67023  Sterimol/L: 12.5024 
 
 Surface and Volume Properties
  Accessible surface: 410.307  Positive charged surface: 213.622  Negative charged surface: 191.374  Volume: 204.5
  Hydrophobic surface: 326.883  Hydrophilic surface: 83.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.