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ENAMINE-ZINC03886895

 MMsINC code: MMs01528195
Type: Neutral
Formula: C12H12O4
SMILES:   o1c2c(cccc2)c(COCC)c1C(O)=O
InChI:   InChI=1/C12H12O4/c1-2-15-7-9-8-5-3-4-6-10(8)16-11(9)12(13)14/h3-6H,2,7H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -3.39594  SlogP: 2.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774744  Sterimol/B1: 2.1551  Sterimol/B2: 3.21243  Sterimol/B3: 4.1315
  Sterimol/B4: 7.5235  Sterimol/L: 12.8984 
 
 Surface and Volume Properties
  Accessible surface: 438.869  Positive charged surface: 278.534  Negative charged surface: 154.878  Volume: 207.375
  Hydrophobic surface: 303.747  Hydrophilic surface: 135.122
 
 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


MMs01528196
ENAMINE-ZINC03886895