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PUBCHEM-ZINC05162068

 MMsINC code: MMs03217535
Type: Neutral
Formula: C12H7Cl2NO2
SMILES:   Clc1cc2Oc3cc(N)ccc3Oc2cc1Cl
InChI:   InChI=1/C12H7Cl2NO2/c13-7-4-11-12(5-8(7)14)17-10-3-6(15)1-2-9(10)16-11/h1-5H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.099 g/mol  logS: -5.31774  SlogP: 4.4736  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.11977e-07  Sterimol/B1: 2.09713  Sterimol/B2: 2.09831  Sterimol/B3: 3.15106
  Sterimol/B4: 5.12634  Sterimol/L: 14.2279 
 
 Surface and Volume Properties
  Accessible surface: 439.623  Positive charged surface: 201.471  Negative charged surface: 238.151  Volume: 219
  Hydrophobic surface: 377.332  Hydrophilic surface: 62.291
 
 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.