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NCID-ZINC04972842

 MMsINC code: MMs02421614
Type: Neutral
Formula: C12H18O4
SMILES:   O(C(=O)C)C1C2CC(CC2COC(=O)C)C1
InChI:   InChI=1/C12H18O4/c1-7(13)15-6-10-3-9-4-11(10)12(5-9)16-8(2)14/h9-12H,3-6H2,1-2H3/t9-,10+,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=45.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -1.55358  SlogP: 1.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918913  Sterimol/B1: 2.84791  Sterimol/B2: 2.86885  Sterimol/B3: 4.16699
  Sterimol/B4: 5.23219  Sterimol/L: 15.3731 
 
 Surface and Volume Properties
  Accessible surface: 467.659  Positive charged surface: 318.798  Negative charged surface: 148.86  Volume: 222.375
  Hydrophobic surface: 383.937  Hydrophilic surface: 83.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.