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PUBCHEM-ZINC04715534

 MMsINC code: MMs03162429
Type: Neutral
Formula: C12H16ClNO
SMILES:   Clc1cc(CNC2CCCC2)c(O)cc1
InChI:   InChI=1/C12H16ClNO/c13-10-5-6-12(15)9(7-10)8-14-11-3-1-2-4-11/h5-7,11,14-15H,1-4,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.719 g/mol  logS: -2.45364  SlogP: 3.3442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765759  Sterimol/B1: 2.83214  Sterimol/B2: 3.55771  Sterimol/B3: 3.83158
  Sterimol/B4: 4.68014  Sterimol/L: 13.4278 
 
 Surface and Volume Properties
  Accessible surface: 448.904  Positive charged surface: 271.881  Negative charged surface: 177.023  Volume: 221.5
  Hydrophobic surface: 399.66  Hydrophilic surface: 49.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03162430
PUBCHEM-ZINC04715534