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PUBCHEM-ZINC05166681

 MMsINC code: MMs03219085
Type: Neutral
Formula: C12H20O3
SMILES:   O1C2(CCC(CC2OC(=O)C)C1(C)C)C
InChI:   InChI=1/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=59.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.10966  SlogP: 2.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236978  Sterimol/B1: 3.33978  Sterimol/B2: 3.73908  Sterimol/B3: 4.34188
  Sterimol/B4: 4.73177  Sterimol/L: 12.1612 
 
 Surface and Volume Properties
  Accessible surface: 418.187  Positive charged surface: 287.093  Negative charged surface: 131.094  Volume: 219.125
  Hydrophobic surface: 327.996  Hydrophilic surface: 90.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.