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ENAMINE-ZINC00150396

 MMsINC code: MMs01225676
Type: Neutral
Formula: C12H14O4
SMILES:   O(CC(O)=O)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.90857  SlogP: 2.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141722  Sterimol/B1: 2.37525  Sterimol/B2: 2.37719  Sterimol/B3: 2.52362
  Sterimol/B4: 7.25996  Sterimol/L: 14.9835 
 
 Surface and Volume Properties
  Accessible surface: 464.688  Positive charged surface: 306.409  Negative charged surface: 158.279  Volume: 215.75
  Hydrophobic surface: 332.832  Hydrophilic surface: 131.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01225677
ENAMINE-ZINC00150396