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PUBCHEM-ZINC02033935

 MMsINC code: MMs02860313
Type: Neutral
Formula: C12H8O5
SMILES:   O1c2c(C=C(C(=O)C)C1=O)cc(cc2)C(O)=O
InChI:   InChI=1/C12H8O5/c1-6(13)9-5-8-4-7(11(14)15)2-3-10(8)17-12(9)16/h2-5H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.191 g/mol  logS: -3.0887  SlogP: 1.2762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00947175  Sterimol/B1: 2.36378  Sterimol/B2: 2.43656  Sterimol/B3: 3.757
  Sterimol/B4: 4.56856  Sterimol/L: 14.3019 
 
 Surface and Volume Properties
  Accessible surface: 406.381  Positive charged surface: 211.836  Negative charged surface: 194.545  Volume: 197.5
  Hydrophobic surface: 220.705  Hydrophilic surface: 185.676
 
 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


MMs02860314
PUBCHEM-ZINC02033935