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PUBCHEM-ZINC06308637

 MMsINC code: MMs03669316
Type: Neutral
Formula: C13H17NO4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(OC)=O
InChI:   InChI=1/C13H17NO4/c1-13(2)6-9(15)12-8(4-5-11(16)17-3)14-18-10(12)7-13/h4-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=49.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.2651  SlogP: 1.93524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0748368  Sterimol/B1: 2.92541  Sterimol/B2: 3.47583  Sterimol/B3: 3.71297
  Sterimol/B4: 5.28432  Sterimol/L: 14.883 
 
 Surface and Volume Properties
  Accessible surface: 470.403  Positive charged surface: 318.541  Negative charged surface: 151.862  Volume: 238.625
  Hydrophobic surface: 338.621  Hydrophilic surface: 131.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.