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NCID-ZINC01721252

 MMsINC code: MMs02346100
Type: Tautomer
Formula: C8H12O4
SMILES:   OC(=O)CC/C(=C(/O)\C)/C(=O)C
InChI:   InChI=1/C8H12O4/c1-5(9)7(6(2)10)3-4-8(11)12/h9H,3-4H2,1-2H3,(H,11,12)/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: 0.11422  SlogP: 1.2722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112723  Sterimol/B1: 2.4732  Sterimol/B2: 3.15501  Sterimol/B3: 3.1868
  Sterimol/B4: 5.59203  Sterimol/L: 11.2104 
 
 Surface and Volume Properties
  Accessible surface: 357.635  Positive charged surface: 206.489  Negative charged surface: 151.146  Volume: 159.375
  Hydrophobic surface: 198.711  Hydrophilic surface: 158.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02346098
NCID-ZINC01721252