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MDPI-ZINC03851562

 MMsINC code: MMs02183371
Type: Neutral
Formula: C8H8O3
SMILES:   OC1=CC(=CC=C(O)C1=O)C
InChI:   InChI=1/C8H8O3/c1-5-2-3-6(9)8(11)7(10)4-5/h2-4H,1H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -1.26675  SlogP: 1.3992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193075  Sterimol/B1: 2.37485  Sterimol/B2: 2.37526  Sterimol/B3: 4.00093
  Sterimol/B4: 4.78343  Sterimol/L: 9.54676 
 
 Surface and Volume Properties
  Accessible surface: 319.71  Positive charged surface: 181.249  Negative charged surface: 138.461  Volume: 139.25
  Hydrophobic surface: 193.234  Hydrophilic surface: 126.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.