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ENAMINE-ZINC06852336

 MMsINC code: MMs01706850
Type: Neutral
Formula: C13H18N2O4
SMILES:   o1nc(cc1C(OC(C(=O)NC1CCCC1)C)=O)C
InChI:   InChI=1/C13H18N2O4/c1-8-7-11(19-15-8)13(17)18-9(2)12(16)14-10-5-3-4-6-10/h7,9-10H,3-6H2,1-2H3,(H,14,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=49.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -2.33497  SlogP: 1.58712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441066  Sterimol/B1: 3.03378  Sterimol/B2: 3.27651  Sterimol/B3: 3.42001
  Sterimol/B4: 5.23274  Sterimol/L: 17.2096 
 
 Surface and Volume Properties
  Accessible surface: 524.586  Positive charged surface: 333.618  Negative charged surface: 190.968  Volume: 253.5
  Hydrophobic surface: 406.522  Hydrophilic surface: 118.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.