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PUBCHEM-ZINC05856874

 MMsINC code: MMs03420159
Type: Neutral
Formula: C12H20O3
SMILES:   OC1CC(C)(C)C(C(OCC)=O)C(=C1)C
InChI:   InChI=1/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=56.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.2989  SlogP: 1.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150511  Sterimol/B1: 3.15938  Sterimol/B2: 3.52775  Sterimol/B3: 4.47132
  Sterimol/B4: 5.0807  Sterimol/L: 12.5715 
 
 Surface and Volume Properties
  Accessible surface: 429.35  Positive charged surface: 315.553  Negative charged surface: 113.796  Volume: 219
  Hydrophobic surface: 309.34  Hydrophilic surface: 120.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.