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PUBCHEM-ZINC05426121

 MMsINC code: MMs03266845
Type: Neutral
Formula: C8H12O3
SMILES:   OC1CCC(=CCC1)C(O)=O
InChI:   InChI=1/C8H12O3/c9-7-3-1-2-6(4-5-7)8(10)11/h2,7,9H,1,3-5H2,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=19.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.181 g/mol  logS: -0.21547  SlogP: 0.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155527  Sterimol/B1: 2.5294  Sterimol/B2: 2.70308  Sterimol/B3: 3.44202
  Sterimol/B4: 5.53969  Sterimol/L: 10.5011 
 
 Surface and Volume Properties
  Accessible surface: 334.574  Positive charged surface: 223.031  Negative charged surface: 111.543  Volume: 149.875
  Hydrophobic surface: 180.255  Hydrophilic surface: 154.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03266846
PUBCHEM-ZINC05426121