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ACROSORGANICS-ZINC00031978

 MMsINC code: MMs00002827
Type: Neutral
Formula: C6H6O4
SMILES:   O1C=C(O)C(=O)C=C1CO
InChI:   InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.11 g/mol  logS: -0.72728  SlogP: -0.1387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0399445  Sterimol/B1: 2.6281  Sterimol/B2: 2.68135  Sterimol/B3: 2.86133
  Sterimol/B4: 4.75736  Sterimol/L: 10.181 
 
 Surface and Volume Properties
  Accessible surface: 303.818  Positive charged surface: 167.739  Negative charged surface: 136.079  Volume: 119.625
  Hydrophobic surface: 141.889  Hydrophilic surface: 161.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.