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PUBCHEM-ZINC00409870

 MMsINC code: MMs02678187
Type: Neutral
Formula: C12H9Cl2NO
SMILES:   Clc1ccccc1Oc1ccc(Cl)cc1N
InChI:   InChI=1/C12H9Cl2NO/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6824 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: 0.17169  Sterimol/B1: 2.40453  Sterimol/B2: 2.74894  Sterimol/B3: 5.14986
  Sterimol/B4: 5.88733  Sterimol/L: 13.2793 
 
 Surface and Volume Properties
  Accessible surface: 438.351  Positive charged surface: 186.477  Negative charged surface: 251.874  Volume: 219.875
  Hydrophobic surface: 390.772  Hydrophilic surface: 47.579
 
 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.