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PUBCHEM-ZINC05829893

 MMsINC code: MMs03404839
Type: Neutral
Formula: C11H12O3
SMILES:   O(C)c1ccc(cc1\C=C\C)C(O)=O
InChI:   InChI=1/C11H12O3/c1-3-4-8-7-9(11(12)13)5-6-10(8)14-2/h3-7H,1-2H3,(H,12,13)/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -2.5183  SlogP: 2.4265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189294  Sterimol/B1: 2.37608  Sterimol/B2: 2.37968  Sterimol/B3: 4.30075
  Sterimol/B4: 6.96641  Sterimol/L: 11.5382 
 
 Surface and Volume Properties
  Accessible surface: 414.415  Positive charged surface: 268.747  Negative charged surface: 145.668  Volume: 190.875
  Hydrophobic surface: 298.084  Hydrophilic surface: 116.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03404840
PUBCHEM-ZINC05829893