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NCID-ZINC05432834

 MMsINC code: MMs02461574
Type: Neutral
Formula: C8H8O4
SMILES:   O1C2C(=CC1=O)C=CC(O)C2O
InChI:   InChI=1/C8H8O4/c9-5-2-1-4-3-6(10)12-8(4)7(5)11/h1-3,5,7-9,11H/t5-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -0.91254  SlogP: -0.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126345  Sterimol/B1: 2.7028  Sterimol/B2: 2.854  Sterimol/B3: 3.26992
  Sterimol/B4: 5.53416  Sterimol/L: 9.9997 
 
 Surface and Volume Properties
  Accessible surface: 329.289  Positive charged surface: 193.61  Negative charged surface: 135.679  Volume: 144.75
  Hydrophobic surface: 152.08  Hydrophilic surface: 177.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.