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ENAMINE-ZINC03417197

 MMsINC code: MMs01429632
Type: Neutral
Formula: C14H17FN2O4
SMILES:   Fc1cc(ccc1)C(OCC(=O)NC(=O)NC(C)(C)C)=O
InChI:   InChI=1/C14H17FN2O4/c1-14(2,3)17-13(20)16-11(18)8-21-12(19)9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3,(H2,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.298 g/mol  logS: -3.44432  SlogP: 1.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245769  Sterimol/B1: 2.37517  Sterimol/B2: 3.59646  Sterimol/B3: 4.87406
  Sterimol/B4: 5.09752  Sterimol/L: 18.063 
 
 Surface and Volume Properties
  Accessible surface: 544.653  Positive charged surface: 321.533  Negative charged surface: 223.119  Volume: 270.125
  Hydrophobic surface: 367.796  Hydrophilic surface: 176.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.