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MAYBRIDGE-ZINC00128551

 MMsINC code: MMs02136774
Type: Neutral
Formula: C11H16N2O4
SMILES:   o1nc(cc1C)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C11H16N2O4/c1-6(2)9(11(15)16-4)12-10(14)8-5-7(3)17-13-8/h5-6,9H,1-4H3,(H,12,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=59.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -1.78259  SlogP: 0.91042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742659  Sterimol/B1: 3.37857  Sterimol/B2: 3.50803  Sterimol/B3: 4.07889
  Sterimol/B4: 4.54271  Sterimol/L: 15.07 
 
 Surface and Volume Properties
  Accessible surface: 469.234  Positive charged surface: 294.459  Negative charged surface: 174.776  Volume: 225.75
  Hydrophobic surface: 335.111  Hydrophilic surface: 134.123
 
 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.