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ENAMINE-ZINC03405126

 MMsINC code: MMs01422226
Type: Neutral
Formula: C13H15FN2O4
SMILES:   Fc1cc(ccc1)C(OCC(=O)NC(=O)NCCC)=O
InChI:   InChI=1/C13H15FN2O4/c1-2-6-15-13(19)16-11(17)8-20-12(18)9-4-3-5-10(14)7-9/h3-5,7H,2,6,8H2,1H3,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7003 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: 0.00687881  Sterimol/B1: 2.37523  Sterimol/B2: 2.37602  Sterimol/B3: 4.00688
  Sterimol/B4: 4.60524  Sterimol/L: 19.3084 
 
 Surface and Volume Properties
  Accessible surface: 537.192  Positive charged surface: 333.143  Negative charged surface: 204.049  Volume: 252.25
  Hydrophobic surface: 369.162  Hydrophilic surface: 168.03
 
 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.