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ALFAAESAR-ZINC00014479

 MMsINC code: MMs00019217
Type: Neutral
Formula: C12H10ClNO
SMILES:   Clc1ccc(Oc2ccc(N)cc2)cc1
InChI:   InChI=1/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.593 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: 0.103604  Sterimol/B1: 3.25773  Sterimol/B2: 3.62902  Sterimol/B3: 3.63223
  Sterimol/B4: 4.64405  Sterimol/L: 13.953 
 
 Surface and Volume Properties
  Accessible surface: 423.327  Positive charged surface: 213.967  Negative charged surface: 209.359  Volume: 205.125
  Hydrophobic surface: 361.895  Hydrophilic surface: 61.432
 
 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.