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PUBCHEM-ZINC05352261

 MMsINC code: MMs03245814
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)=38.9215 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: 0.06018  Sterimol/B1: 2.0402  Sterimol/B2: 2.7738  Sterimol/B3: 3.90571
  Sterimol/B4: 5.9894  Sterimol/L: 16.043 
 
 Surface and Volume Properties
  Accessible surface: 493.915  Positive charged surface: 333.168  Negative charged surface: 160.747  Volume: 248.875
  Hydrophobic surface: 340.605  Hydrophilic surface: 153.31
 
 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


MMs03245815
PUBCHEM-ZINC05352261