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PUBCHEM-ZINC03650230

 MMsINC code: MMs03033767
Type: Neutral
Formula: C6H12O4
SMILES:   OC(C(O)C)CC(O)C=O
InChI:   InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: 0.45555  SlogP: -1.322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107988  Sterimol/B1: 2.87043  Sterimol/B2: 3.14776  Sterimol/B3: 3.15547
  Sterimol/B4: 3.74115  Sterimol/L: 11.2385 
 
 Surface and Volume Properties
  Accessible surface: 330.217  Positive charged surface: 226.781  Negative charged surface: 103.436  Volume: 139.75
  Hydrophobic surface: 139.126  Hydrophilic surface: 191.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.