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ALFAAESAR-ZINC00105166

 MMsINC code: MMs00019612
Type: Neutral
Formula: C12H9Cl2NO
SMILES:   Clc1cc(Cl)ccc1Oc1ccccc1N
InChI:   InChI=1/C12H9Cl2NO/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15/h1-7H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5006 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: 0.185338  Sterimol/B1: 3.4123  Sterimol/B2: 3.46614  Sterimol/B3: 4.58876
  Sterimol/B4: 5.26788  Sterimol/L: 12.9812 
 
 Surface and Volume Properties
  Accessible surface: 444.049  Positive charged surface: 185.092  Negative charged surface: 258.957  Volume: 219.25
  Hydrophobic surface: 397.832  Hydrophilic surface: 46.217
 
 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.