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PUBCHEM-ZINC04228305

 MMsINC code: MMs03104100
Type: Neutral
Formula: C6H10O4
SMILES:   O1C(O)CC(O)(CC1=O)C
InChI:   InChI=1/C6H10O4/c1-6(9)2-4(7)10-5(8)3-6/h4,7,9H,2-3H2,1H3/t4-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.0341  SlogP: -0.6072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37156  Sterimol/B1: 2.06354  Sterimol/B2: 2.76735  Sterimol/B3: 4.45928
  Sterimol/B4: 5.16891  Sterimol/L: 9.00068 
 
 Surface and Volume Properties
  Accessible surface: 302.39  Positive charged surface: 188.103  Negative charged surface: 114.287  Volume: 130
  Hydrophobic surface: 125.891  Hydrophilic surface: 176.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.