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PUBCHEM-ZINC05352264

 MMsINC code: MMs03245816
Type: Neutral
Formula: C13H24O3
SMILES:   O1CC1CC(CCCCC(C)(C)C)C(O)=O
InChI:   InChI=1/C13H24O3/c1-13(2,3)7-5-4-6-10(12(14)15)8-11-9-16-11/h10-11H,4-9H2,1-3H3,(H,14,15)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -3.76986  SlogP: 3.0826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612816  Sterimol/B1: 2.03205  Sterimol/B2: 2.80192  Sterimol/B3: 3.88878
  Sterimol/B4: 6.02815  Sterimol/L: 15.908 
 
 Surface and Volume Properties
  Accessible surface: 493.97  Positive charged surface: 337.804  Negative charged surface: 156.166  Volume: 249.375
  Hydrophobic surface: 346.435  Hydrophilic surface: 147.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03245817
PUBCHEM-ZINC05352264