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NCID-ZINC01641224

 MMsINC code: MMs02283227
Type: Neutral
Formula: C12H10ClNO
SMILES:   Clc1cc(N)ccc1Oc1ccccc1
InChI:   InChI=1/C12H10ClNO/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0286 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: 0.0870339  Sterimol/B1: 2.93461  Sterimol/B2: 3.25616  Sterimol/B3: 3.48994
  Sterimol/B4: 5.94523  Sterimol/L: 12.8218 
 
 Surface and Volume Properties
  Accessible surface: 418.046  Positive charged surface: 217.93  Negative charged surface: 200.115  Volume: 203.125
  Hydrophobic surface: 357.542  Hydrophilic surface: 60.504
 
 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.