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AURORAFEINCHEMIE-ZINC06665983

 MMsINC code: MMs00478287
Type: Neutral
Formula: C12H9Cl2NO2
SMILES:   Clc1c2c(NC(=O)C(CC=C)=C2O)c(Cl)cc1
InChI:   InChI=1/C12H9Cl2NO2/c1-2-3-6-11(16)9-7(13)4-5-8(14)10(9)15-12(6)17/h2,4-5H,1,3H2,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.115 g/mol  logS: -4.37249  SlogP: 3.7907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052955  Sterimol/B1: 2.42592  Sterimol/B2: 3.62016  Sterimol/B3: 4.70025
  Sterimol/B4: 5.4939  Sterimol/L: 12.8091 
 
 Surface and Volume Properties
  Accessible surface: 437.999  Positive charged surface: 199.31  Negative charged surface: 238.689  Volume: 223.875
  Hydrophobic surface: 314.81  Hydrophilic surface: 123.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.