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IBS-ZINC00193177

 MMsINC code: MMs01731962
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)=27.1141 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: 9.05401e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09896  Sterimol/B3: 2.56178
  Sterimol/B4: 5.96221  Sterimol/L: 13.9202 
 
 Surface and Volume Properties
  Accessible surface: 383.556  Positive charged surface: 189.868  Negative charged surface: 193.688  Volume: 174.25
  Hydrophobic surface: 185.417  Hydrophilic surface: 198.139
 
 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


MMs01731963
IBS-ZINC00193177