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ACROSORGANICS-ZINC03845021

 MMsINC code: MMs00015238
Type: Neutral
Formula: C8H6O4
SMILES:   OC(=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.132 g/mol  logS: -1.32368  SlogP: 1.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.40148e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09904  Sterimol/B3: 2.56518
  Sterimol/B4: 5.77877  Sterimol/L: 11.5435 
 
 Surface and Volume Properties
  Accessible surface: 331.635  Positive charged surface: 171.975  Negative charged surface: 159.66  Volume: 143.125
  Hydrophobic surface: 139.841  Hydrophilic surface: 191.794
 
 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


MMs00015239
ACROSORGANICS-ZINC03845021