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SIAL-ZINC04543153

 MMsINC code: MMs03921381
Type: Neutral
Formula: C9H8O6
SMILES:   Oc1c(C(O)=O)c(ccc1O)CC(O)=O
InChI:   InChI=1/C9H8O6/c10-5-2-1-4(3-6(11)12)7(8(5)13)9(14)15/h1-2,10,13H,3H2,(H,11,12)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.157 g/mol  logS: -0.66125  SlogP: 0.42307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148606  Sterimol/B1: 2.42681  Sterimol/B2: 2.49052  Sterimol/B3: 3.94785
  Sterimol/B4: 6.466  Sterimol/L: 11.1833 
 
 Surface and Volume Properties
  Accessible surface: 378.165  Positive charged surface: 221.367  Negative charged surface: 156.798  Volume: 173
  Hydrophobic surface: 122.397  Hydrophilic surface: 255.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03921382
SIAL-ZINC04543153