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ANALYTICONDISCOVERY-ZINC04236109

 MMsINC code: MMs00031882
Type: Neutral
Formula: C11H17NO4
SMILES:   O1C2C(OCC2O)C(NC(=O)C2CCC2)C1
InChI:   InChI=1/C11H17NO4/c13-8-5-16-9-7(4-15-10(8)9)12-11(14)6-2-1-3-6/h6-10,13H,1-5H2,(H,12,14)/t7-,8+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=72.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.26 g/mol  logS: -0.96761  SlogP: -0.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075489  Sterimol/B1: 2.93717  Sterimol/B2: 3.1279  Sterimol/B3: 3.66443
  Sterimol/B4: 3.83036  Sterimol/L: 14.3974 
 
 Surface and Volume Properties
  Accessible surface: 443.824  Positive charged surface: 219.876  Negative charged surface: 58.9095  Volume: 211.625
  Hydrophobic surface: 325.299  Hydrophilic surface: 118.525
 
 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.