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PUBCHEM-ZINC06495078

 MMsINC code: MMs03767718
Type: Neutral
Formula: C8H14O3
SMILES:   OC1CCC(CC1C(O)=O)C
InChI:   InChI=1/C8H14O3/c1-5-2-3-7(9)6(4-5)8(10)11/h5-7,9H,2-4H2,1H3,(H,10,11)/t5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=19.7872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.92491  SlogP: 0.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26468  Sterimol/B1: 2.09973  Sterimol/B2: 2.85637  Sterimol/B3: 4.37205
  Sterimol/B4: 5.00911  Sterimol/L: 9.87646 
 
 Surface and Volume Properties
  Accessible surface: 333.254  Positive charged surface: 241.039  Negative charged surface: 92.215  Volume: 154.75
  Hydrophobic surface: 187.383  Hydrophilic surface: 145.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03767719
PUBCHEM-ZINC06495078