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ENAMINE-ZINC03394367

 MMsINC code: MMs01415800
Type: Neutral
Formula: C13H15FN2O4
SMILES:   Fc1ccccc1C(OCC(=O)NC(=O)NCCC)=O
InChI:   InChI=1/C13H15FN2O4/c1-2-7-15-13(19)16-11(17)8-20-12(18)9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.271 g/mol  logS: -2.99167  SlogP: 1.2183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00688052  Sterimol/B1: 2.37606  Sterimol/B2: 2.37719  Sterimol/B3: 3.77211
  Sterimol/B4: 4.56646  Sterimol/L: 19.3028 
 
 Surface and Volume Properties
  Accessible surface: 533.739  Positive charged surface: 337.156  Negative charged surface: 196.583  Volume: 253.25
  Hydrophobic surface: 367.755  Hydrophilic surface: 165.984
 
 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.