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CHEMBRIDGE-ZINC03682945

 MMsINC code: MMs00754233
Type: Neutral
Formula: C13H18FNO
SMILES:   Fc1ccc(cc1)CN1CC(CCC1)CO
InChI:   InChI=1/C13H18FNO/c14-13-5-3-11(4-6-13)8-15-7-1-2-12(9-15)10-16/h3-6,12,16H,1-2,7-10H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.291 g/mol  logS: -1.97748  SlogP: 2.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998143  Sterimol/B1: 2.67743  Sterimol/B2: 3.72928  Sterimol/B3: 4.08036
  Sterimol/B4: 4.37477  Sterimol/L: 14.5189 
 
 Surface and Volume Properties
  Accessible surface: 446.006  Positive charged surface: 316.043  Negative charged surface: 129.962  Volume: 225
  Hydrophobic surface: 390.536  Hydrophilic surface: 55.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00754234
CHEMBRIDGE-ZINC03682945