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PUBCHEM-ZINC02559014

 MMsINC code: MMs02900918
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(C)(C)C)C(=O)C(O)CCCCCC
InChI:   InChI=1/C12H24O3/c1-5-6-7-8-9-10(13)11(14)15-12(2,3)4/h10,13H,5-9H2,1-4H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=37.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -3.36766  SlogP: 2.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545527  Sterimol/B1: 3.1384  Sterimol/B2: 3.53299  Sterimol/B3: 3.58908
  Sterimol/B4: 5.01239  Sterimol/L: 16.1577 
 
 Surface and Volume Properties
  Accessible surface: 493.743  Positive charged surface: 365.422  Negative charged surface: 128.321  Volume: 238.875
  Hydrophobic surface: 357.629  Hydrophilic surface: 136.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.