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PUBCHEM-ZINC05112853

 MMsINC code: MMs03201267
Type: Neutral
Formula: C6H12O4
SMILES:   OC(CC(O)CO)CC=O
InChI:   InChI=1/C6H12O4/c7-2-1-5(9)3-6(10)4-8/h2,5-6,8-10H,1,3-4H2/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: 0.90084  SlogP: -1.3204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115778  Sterimol/B1: 2.18552  Sterimol/B2: 3.14073  Sterimol/B3: 3.51326
  Sterimol/B4: 3.68592  Sterimol/L: 12.0283 
 
 Surface and Volume Properties
  Accessible surface: 339.551  Positive charged surface: 241.332  Negative charged surface: 98.2196  Volume: 139.875
  Hydrophobic surface: 145.774  Hydrophilic surface: 193.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.