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PUBCHEM-ZINC06084130

 MMsINC code: MMs03533693
Type: Neutral
Formula: C10H8O4
SMILES:   OC(=O)c1cc(ccc1)\C=C/C(O)=O
InChI:   InChI=1/C10H8O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b5-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -1.8295  SlogP: 1.4826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105713  Sterimol/B1: 2.3789  Sterimol/B2: 2.39986  Sterimol/B3: 3.38614
  Sterimol/B4: 6.23495  Sterimol/L: 10.7278 
 
 Surface and Volume Properties
  Accessible surface: 374.579  Positive charged surface: 206.537  Negative charged surface: 168.042  Volume: 172.125
  Hydrophobic surface: 199.783  Hydrophilic surface: 174.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03533694
PUBCHEM-ZINC06084130