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CHEMSTAR-ZINC01081547

 MMsINC code: MMs01077236
Type: Neutral
Formula: C12H9Cl2NO
SMILES:   Clc1cc(N)ccc1Oc1ccc(Cl)cc1
InChI:   InChI=1/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7416 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: 0.0850928  Sterimol/B1: 2.3157  Sterimol/B2: 3.51065  Sterimol/B3: 4.43444
  Sterimol/B4: 5.37858  Sterimol/L: 13.9456 
 
 Surface and Volume Properties
  Accessible surface: 446.012  Positive charged surface: 196.993  Negative charged surface: 249.019  Volume: 218.125
  Hydrophobic surface: 384.657  Hydrophilic surface: 61.355
 
 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.