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NCID-ZINC01621232

 MMsINC code: MMs02269177
Type: Neutral
Formula: C12H9Cl2NO
SMILES:   Clc1cc(N)ccc1Oc1ccccc1Cl
InChI:   InChI=1/C12H9Cl2NO/c13-9-3-1-2-4-11(9)16-12-6-5-8(15)7-10(12)14/h1-7H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.116 g/mol  logS: -4.35705  SlogP: 4.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117004  Sterimol/B1: 2.43796  Sterimol/B2: 3.61798  Sterimol/B3: 5.47917
  Sterimol/B4: 5.86809  Sterimol/L: 12.8309 
 
 Surface and Volume Properties
  Accessible surface: 433.679  Positive charged surface: 197.025  Negative charged surface: 236.654  Volume: 219
  Hydrophobic surface: 373.211  Hydrophilic surface: 60.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.