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NCID-ZINC01605584

 MMsINC code: MMs02257781
Type: Neutral
Formula: C13H15FN2O2
SMILES:   Fc1cc2c([nH]cc2CC(N)C(OCC)=O)cc1
InChI:   InChI=1/C13H15FN2O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,15H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.273 g/mol  logS: -2.43153  SlogP: 1.73987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440272  Sterimol/B1: 2.66814  Sterimol/B2: 3.43027  Sterimol/B3: 3.64329
  Sterimol/B4: 6.15152  Sterimol/L: 14.4154 
 
 Surface and Volume Properties
  Accessible surface: 476.04  Positive charged surface: 294.021  Negative charged surface: 178.096  Volume: 236.5
  Hydrophobic surface: 331.802  Hydrophilic surface: 144.238
 
 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


MMs02257782
NCID-ZINC01605584