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PUBCHEM-ZINC00336548

 MMsINC code: MMs02657927
Type: Neutral
Formula: C9H10O3
SMILES:   Oc1cc(ccc1C)CC(O)=O
InChI:   InChI=1/C9H10O3/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.21427  SlogP: 1.32769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837296  Sterimol/B1: 2.96627  Sterimol/B2: 3.25243  Sterimol/B3: 3.47991
  Sterimol/B4: 4.26014  Sterimol/L: 11.5939 
 
 Surface and Volume Properties
  Accessible surface: 360.273  Positive charged surface: 225.449  Negative charged surface: 134.824  Volume: 158.75
  Hydrophobic surface: 223.96  Hydrophilic surface: 136.313
 
 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


MMs02657928
PUBCHEM-ZINC00336548