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PUBCHEM-ZINC01436025

 MMsINC code: MMs02805384
Type: Neutral
Formula: C12H23NO3
SMILES:   O(C(C)(C)C)C(=O)N1CCCCC1CCO
InChI:   InChI=1/C12H23NO3/c1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h10,14H,4-9H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.46895  SlogP: 2.1584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116796  Sterimol/B1: 2.49914  Sterimol/B2: 4.2901  Sterimol/B3: 4.61209
  Sterimol/B4: 6.54423  Sterimol/L: 11.8632 
 
 Surface and Volume Properties
  Accessible surface: 468.33  Positive charged surface: 369.036  Negative charged surface: 99.2936  Volume: 238.375
  Hydrophobic surface: 355.842  Hydrophilic surface: 112.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.