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PUBCHEM-ZINC02386635

 MMsINC code: MMs02886530
Type: Neutral
Formula: C13H25NO3
SMILES:   O(C(C)(C)C)C1CC(NC1)C(OC(C)(C)C)=O
InChI:   InChI=1/C13H25NO3/c1-12(2,3)16-9-7-10(14-8-9)11(15)17-13(4,5)6/h9-10,14H,7-8H2,1-6H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=85.7442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.347 g/mol  logS: -2.22216  SlogP: 1.8737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763304  Sterimol/B1: 2.95329  Sterimol/B2: 3.25103  Sterimol/B3: 3.66213
  Sterimol/B4: 4.78264  Sterimol/L: 14.9493 
 
 Surface and Volume Properties
  Accessible surface: 503.248  Positive charged surface: 361.219  Negative charged surface: 142.029  Volume: 257.5
  Hydrophobic surface: 346.895  Hydrophilic surface: 156.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.