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NCID-ZINC01721252

 MMsINC code: MMs02346102
Type: Ionized
Formula: C8H11O4-
SMILES:   O=C(C(C(=O)C)CCC(=O)[O-])C
InChI:   InChI=1/C8H12O4/c1-5(9)7(6(2)10)3-4-8(11)12/h7H,3-4H2,1-2H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.172 g/mol  logS: -0.36442  SlogP: -0.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116709  Sterimol/B1: 2.28832  Sterimol/B2: 2.74715  Sterimol/B3: 3.62387
  Sterimol/B4: 6.52275  Sterimol/L: 11.3393 
 
 Surface and Volume Properties
  Accessible surface: 362.206  Positive charged surface: 187.412  Negative charged surface: 174.794  Volume: 162.625
  Hydrophobic surface: 199.351  Hydrophilic surface: 162.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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