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PUBCHEM-ZINC02566007

 MMsINC code: MMs02901951
Type: Neutral
Formula: C8H8O5
SMILES:   O(C)c1c(O)cc(cc1O)C(O)=O
InChI:   InChI=1/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.147 g/mol  logS: -0.68076  SlogP: 0.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439368  Sterimol/B1: 2.19055  Sterimol/B2: 3.07344  Sterimol/B3: 3.88328
  Sterimol/B4: 4.39166  Sterimol/L: 11.89 
 
 Surface and Volume Properties
  Accessible surface: 357.256  Positive charged surface: 237.05  Negative charged surface: 120.206  Volume: 156.625
  Hydrophobic surface: 162.955  Hydrophilic surface: 194.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02901952
PUBCHEM-ZINC02566007