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ENAMINE-ZINC02382997

 MMsINC code: MMs01250543
Type: Neutral
Formula: C12H16FNO
SMILES:   Fc1ccc(cc1)CN1CCCC1CO
InChI:   InChI=1/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-7-1-2-12(14)9-15/h3-6,12,15H,1-2,7-9H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4993 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: 0.120492  Sterimol/B1: 2.77133  Sterimol/B2: 3.31977  Sterimol/B3: 3.53993
  Sterimol/B4: 5.71633  Sterimol/L: 12.2116 
 
 Surface and Volume Properties
  Accessible surface: 419.349  Positive charged surface: 290.559  Negative charged surface: 128.79  Volume: 209.5
  Hydrophobic surface: 369.266  Hydrophilic surface: 50.083
 
 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


MMs01250544
ENAMINE-ZINC02382997