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PUBCHEM-ZINC01841032

 MMsINC code: MMs02821578
Type: Neutral
Formula: C12H10ClNO
SMILES:   Clc1ccc(Oc2ccccc2N)cc1
InChI:   InChI=1/C12H10ClNO/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.671 g/mol  logS: -3.62276  SlogP: 3.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121252  Sterimol/B1: 2.96322  Sterimol/B2: 3.6137  Sterimol/B3: 3.64169
  Sterimol/B4: 5.61168  Sterimol/L: 13.431 
 
 Surface and Volume Properties
  Accessible surface: 424.289  Positive charged surface: 218.255  Negative charged surface: 206.034  Volume: 204
  Hydrophobic surface: 363.186  Hydrophilic surface: 61.103
 
 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.