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PUBCHEM-ZINC05789207

 MMsINC code: MMs03385601
Type: Neutral
Formula: C10H10O3
SMILES:   Oc1ccc(cc1\C=C/C)C(O)=O
InChI:   InChI=1/C10H10O3/c1-2-3-7-6-8(10(12)13)4-5-9(7)11/h2-6,11H,1H3,(H,12,13)/b3-2-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -2.10597  SlogP: 2.1235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070219  Sterimol/B1: 2.26658  Sterimol/B2: 2.30705  Sterimol/B3: 3.30825
  Sterimol/B4: 6.48848  Sterimol/L: 11.0671 
 
 Surface and Volume Properties
  Accessible surface: 367.043  Positive charged surface: 212.952  Negative charged surface: 154.091  Volume: 169.375
  Hydrophobic surface: 208.932  Hydrophilic surface: 158.111
 
 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


MMs03385602
PUBCHEM-ZINC05789207