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ANALYTICONDISCOVERY-ZINC04236101

 MMsINC code: MMs00031874
Type: Neutral
Formula: C10H15NO4
SMILES:   O1C2C(OCC2O)C(NC(=O)C2CC2)C1
InChI:   InChI=1/C10H15NO4/c12-7-4-15-8-6(3-14-9(7)8)11-10(13)5-1-2-5/h5-9,12H,1-4H2,(H,11,13)/t6-,7+,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=70.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -0.45239  SlogP: -0.9603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827074  Sterimol/B1: 2.83299  Sterimol/B2: 2.86897  Sterimol/B3: 3.44693
  Sterimol/B4: 4.06166  Sterimol/L: 13.8939 
 
 Surface and Volume Properties
  Accessible surface: 426.591  Positive charged surface: 321.44  Negative charged surface: 105.151  Volume: 199.375
  Hydrophobic surface: 263.58  Hydrophilic surface: 163.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.