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PUBCHEM-ZINC01436231

 MMsINC code: MMs02805459
Type: Neutral
Formula: C12H23NO3
SMILES:   OC1(CCCCC1)CNC(OC(C)(C)C)=O
InChI:   InChI=1/C12H23NO3/c1-11(2,3)16-10(14)13-9-12(15)7-5-4-6-8-12/h15H,4-9H2,1-3H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=30.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -2.09016  SlogP: 2.2063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747344  Sterimol/B1: 2.70642  Sterimol/B2: 2.72761  Sterimol/B3: 4.26082
  Sterimol/B4: 5.11307  Sterimol/L: 14.6101 
 
 Surface and Volume Properties
  Accessible surface: 475.279  Positive charged surface: 354.762  Negative charged surface: 120.516  Volume: 238.75
  Hydrophobic surface: 354.938  Hydrophilic surface: 120.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.