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PUBCHEM-ZINC06792279

MMsINC code: MMs03860679

Type: Neutral
Formula: C14H17FN2O3
SMILES:   Fc1ccccc1C(OCC(=O)N1CCN(CC1)C)=O
InChI:   InChI=1/C14H17FN2O3/c1-16-6-8-17(9-7-16)13(18)10-20-14(19)11-4-2-3-5-12(11)15/h2-5H,6-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.299 g/mol  logS: -2.1749  SlogP: 0.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292992  Sterimol/B1: 2.54316  Sterimol/B2: 3.66559  Sterimol/B3: 4.0985
  Sterimol/B4: 4.41516  Sterimol/L: 17.2315 
 
 Surface and Volume Properties
  Accessible surface: 513.148  Positive charged surface: 365.444  Negative charged surface: 147.704  Volume: 260.25
  Hydrophobic surface: 440.81  Hydrophilic surface: 72.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03860680
PUBCHEM-ZINC06792279