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PUBCHEM-ZINC05857555

 MMsINC code: MMs03420528
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)=47.8388 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: 0.12917  Sterimol/B1: 2.80495  Sterimol/B2: 3.81114  Sterimol/B3: 4.56418
  Sterimol/B4: 5.05757  Sterimol/L: 13.3418 
 
 Surface and Volume Properties
  Accessible surface: 433.72  Positive charged surface: 306.552  Negative charged surface: 127.168  Volume: 221.625
  Hydrophobic surface: 301.866  Hydrophilic surface: 131.854
 
 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.