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NCID-ZINC04900818

MMsINC code: MMs02415242

Type: Neutral
Formula: C8H8O4
SMILES:   O(CC(O)=O)c1cc(O)ccc1
InChI:   InChI=1/C8H8O4/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -1.06915  SlogP: 0.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138819  Sterimol/B1: 2.32333  Sterimol/B2: 2.42399  Sterimol/B3: 2.54808
  Sterimol/B4: 5.278  Sterimol/L: 12.1212 
 
 Surface and Volume Properties
  Accessible surface: 354.581  Positive charged surface: 207.156  Negative charged surface: 147.425  Volume: 151
  Hydrophobic surface: 193.327  Hydrophilic surface: 161.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02415243
NCID-ZINC04900818