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PUBCHEM-ZINC05167215

 MMsINC code: MMs03219466
Type: Neutral
Formula: C10H17NO3
SMILES:   OC1C(C(=O)C)C(=O)NC1C(C)(C)C
InChI:   InChI=1/C10H17NO3/c1-5(12)6-7(13)8(10(2,3)4)11-9(6)14/h6-8,13H,1-4H3,(H,11,14)/t6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=48.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -0.73712  SlogP: 0.097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192159  Sterimol/B1: 3.18166  Sterimol/B2: 3.61204  Sterimol/B3: 3.69593
  Sterimol/B4: 3.86338  Sterimol/L: 11.4857 
 
 Surface and Volume Properties
  Accessible surface: 391.05  Positive charged surface: 257.751  Negative charged surface: 133.299  Volume: 197.375
  Hydrophobic surface: 224.005  Hydrophilic surface: 167.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.