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PUBCHEM-ZINC00239375

 MMsINC code: MMs02644182
Type: Neutral
Formula: C12H16FNO
SMILES:   Fc1cc(ccc1)CN1CC(O)CCC1
InChI:   InChI=1/C12H16FNO/c13-11-4-1-3-10(7-11)8-14-6-2-5-12(15)9-14/h1,3-4,7,12,15H,2,5-6,8-9H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.264 g/mol  logS: -1.90115  SlogP: 2.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121986  Sterimol/B1: 2.25893  Sterimol/B2: 2.81215  Sterimol/B3: 4.52271
  Sterimol/B4: 5.03368  Sterimol/L: 12.9452 
 
 Surface and Volume Properties
  Accessible surface: 422.245  Positive charged surface: 284.544  Negative charged surface: 137.701  Volume: 207.5
  Hydrophobic surface: 365.612  Hydrophilic surface: 56.633
 
 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


MMs02644183
PUBCHEM-ZINC00239375