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PUBCHEM-ZINC05761640

 MMsINC code: MMs03374941
Type: Neutral
Formula: C10H12O3
SMILES:   Oc1cc(ccc1C(C)C)C(O)=O
InChI:   InChI=1/C10H12O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6,11H,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.18324  SlogP: 2.2138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112452  Sterimol/B1: 2.41695  Sterimol/B2: 2.99911  Sterimol/B3: 4.81109
  Sterimol/B4: 4.88501  Sterimol/L: 11.7593 
 
 Surface and Volume Properties
  Accessible surface: 375.646  Positive charged surface: 231.708  Negative charged surface: 143.938  Volume: 175.625
  Hydrophobic surface: 197.836  Hydrophilic surface: 177.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03374942
PUBCHEM-ZINC05761640