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PUBCHEM-ZINC04127970

 MMsINC code: MMs03093305
Type: Neutral
Formula: C9H14O4
SMILES:   OC(=O)C1CC(CC(C1)C)C(O)=O
InChI:   InChI=1/C9H14O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-,7+

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Potential Energy
Epot(MMFF94)=14.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -0.87977  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244052  Sterimol/B1: 2.08191  Sterimol/B2: 2.13027  Sterimol/B3: 4.27222
  Sterimol/B4: 6.27888  Sterimol/L: 10.0424 
 
 Surface and Volume Properties
  Accessible surface: 363.374  Positive charged surface: 241.854  Negative charged surface: 121.52  Volume: 174
  Hydrophobic surface: 166.06  Hydrophilic surface: 197.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03093306
PUBCHEM-ZINC04127970