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ACROSORGANICS-ZINC00162392

 MMsINC code: MMs00006012
Type: Neutral
Formula: C8H8O4
SMILES:   O(C)c1cccc(C(O)=O)c1O
InChI:   InChI=1/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -1.04271  SlogP: 1.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174026  Sterimol/B1: 2.33837  Sterimol/B2: 2.40908  Sterimol/B3: 3.49027
  Sterimol/B4: 4.94276  Sterimol/L: 11.6422 
 
 Surface and Volume Properties
  Accessible surface: 342.646  Positive charged surface: 232.061  Negative charged surface: 110.585  Volume: 147.875
  Hydrophobic surface: 203.474  Hydrophilic surface: 139.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00006013
ACROSORGANICS-ZINC00162392