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PUBCHEM-ZINC05549656

 MMsINC code: MMs03304229
Type: Neutral
Formula: C9H12ClNO
SMILES:   ClC(O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C9H12ClNO/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6,9,12H,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.654 g/mol  logS: -1.72932  SlogP: 2.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399468  Sterimol/B1: 2.52309  Sterimol/B2: 2.60576  Sterimol/B3: 3.8211
  Sterimol/B4: 4.76132  Sterimol/L: 11.7124 
 
 Surface and Volume Properties
  Accessible surface: 383.293  Positive charged surface: 247.51  Negative charged surface: 135.783  Volume: 178.125
  Hydrophobic surface: 272.6  Hydrophilic surface: 110.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.