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ENAMINE-ZINC03247991

 MMsINC code: MMs01328978
Type: Neutral
Formula: C13H15NO4
SMILES:   O1CCC(OC(=O)c2ccc(N(C)C)cc2)C1=O
InChI:   InChI=1/C13H15NO4/c1-14(2)10-5-3-9(4-6-10)12(15)18-11-7-8-17-13(11)16/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -2.4528  SlogP: 1.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316252  Sterimol/B1: 3.26197  Sterimol/B2: 3.41843  Sterimol/B3: 3.78454
  Sterimol/B4: 4.51215  Sterimol/L: 15.5232 
 
 Surface and Volume Properties
  Accessible surface: 479.132  Positive charged surface: 338.844  Negative charged surface: 140.288  Volume: 237.625
  Hydrophobic surface: 382.817  Hydrophilic surface: 96.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.