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PUBCHEM-ZINC01844679

 MMsINC code: MMs02823301
Type: Neutral
Formula: C12H23NO3
SMILES:   O1CCN(CC1)CCOC(=O)CC(C)(C)C
InChI:   InChI=1/C12H23NO3/c1-12(2,3)10-11(14)16-9-6-13-4-7-15-8-5-13/h4-10H2,1-3H3

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Potential Energy
Epot(MMFF94)=70.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.94287  SlogP: 1.298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111638  Sterimol/B1: 2.39508  Sterimol/B2: 2.91922  Sterimol/B3: 4.90573
  Sterimol/B4: 4.99409  Sterimol/L: 13.8898 
 
 Surface and Volume Properties
  Accessible surface: 488.812  Positive charged surface: 401.726  Negative charged surface: 87.0855  Volume: 240.5
  Hydrophobic surface: 400.856  Hydrophilic surface: 87.956
 
 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


MMs02823302
PUBCHEM-ZINC01844679