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IBS-ZINC00221509

 MMsINC code: MMs01732830
Type: Neutral
Formula: C6H6O4
SMILES:   o1cccc1C(O)C(O)=O
InChI:   InChI=1/C6H6O4/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5,7H,(H,8,9)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.11 g/mol  logS: -0.90331  SlogP: 0.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197324  Sterimol/B1: 2.81175  Sterimol/B2: 2.82095  Sterimol/B3: 3.12057
  Sterimol/B4: 4.0388  Sterimol/L: 9.34089 
 
 Surface and Volume Properties
  Accessible surface: 304.938  Positive charged surface: 152.181  Negative charged surface: 152.757  Volume: 122.75
  Hydrophobic surface: 156.902  Hydrophilic surface: 148.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01732831
IBS-ZINC00221509