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CHEMBRIDGE-ZINC04989453

 MMsINC code: MMs00821669
Type: Neutral
Formula: C17H20FNO
SMILES:   Fc1ccc(cc1)CNC(CCc1ccc(O)cc1)C
InChI:   InChI=1/C17H20FNO/c1-13(2-3-14-6-10-17(20)11-7-14)19-12-15-4-8-16(18)9-5-15/h4-11,13,19-20H,2-3,12H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.351 g/mol  logS: -3.41676  SlogP: 3.90857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702594  Sterimol/B1: 2.26629  Sterimol/B2: 2.56591  Sterimol/B3: 4.00399
  Sterimol/B4: 7.86937  Sterimol/L: 16.0601 
 
 Surface and Volume Properties
  Accessible surface: 551.193  Positive charged surface: 327.862  Negative charged surface: 223.331  Volume: 280
  Hydrophobic surface: 466.642  Hydrophilic surface: 84.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00821670
CHEMBRIDGE-ZINC04989453