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IBS-ZINC05031908

 MMsINC code: MMs01916191
Type: Neutral
Formula: C11H12ClNO2
SMILES:   Clc1cc2N(CC(C)C)C(Oc2cc1)=O
InChI:   InChI=1/C11H12ClNO2/c1-7(2)6-13-9-5-8(12)3-4-10(9)15-11(13)14/h3-5,7H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.675 g/mol  logS: -3.52141  SlogP: 3.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941065  Sterimol/B1: 2.96614  Sterimol/B2: 3.37735  Sterimol/B3: 4.77075
  Sterimol/B4: 5.36084  Sterimol/L: 11.7929 
 
 Surface and Volume Properties
  Accessible surface: 407.326  Positive charged surface: 213.661  Negative charged surface: 193.665  Volume: 204.75
  Hydrophobic surface: 307.096  Hydrophilic surface: 100.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.