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KEYORGANICS-ZINC01395450

 MMsINC code: MMs02102755
Type: Neutral
Formula: C6H6O3
SMILES:   O1C=C(O)C(=O)C=C1C
InChI:   InChI=1/C6H6O3/c1-4-2-5(7)6(8)3-9-4/h2-3,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.111 g/mol  logS: -0.93718  SlogP: 0.8889  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.024152  Sterimol/B1: 2.09814  Sterimol/B2: 2.51201  Sterimol/B3: 3.1369
  Sterimol/B4: 4.47939  Sterimol/L: 9.3307 
 
 Surface and Volume Properties
  Accessible surface: 288.256  Positive charged surface: 145.86  Negative charged surface: 142.396  Volume: 112.625
  Hydrophobic surface: 191.84  Hydrophilic surface: 96.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.