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PUBCHEM-ZINC05999081

 MMsINC code: MMs03483154
Type: Neutral
Formula: C9H8O5
SMILES:   O(C)c1cc(ccc1O)C(=O)C(O)=O
InChI:   InChI=1/C9H8O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.158 g/mol  logS: -1.37406  SlogP: 0.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149986  Sterimol/B1: 2.18207  Sterimol/B2: 2.33651  Sterimol/B3: 2.41056
  Sterimol/B4: 6.4198  Sterimol/L: 12.0813 
 
 Surface and Volume Properties
  Accessible surface: 378.269  Positive charged surface: 236.515  Negative charged surface: 141.754  Volume: 167
  Hydrophobic surface: 185.112  Hydrophilic surface: 193.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03483155
PUBCHEM-ZINC05999081