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APOLLO-ZINC01845890

 MMsINC code: MMs00050058
Type: Neutral
Formula: C6H10O4
SMILES:   OC(=O)C(CC(O)=O)CC
InChI:   InChI=1/C6H10O4/c1-2-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.0525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.06305  SlogP: 0.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110543  Sterimol/B1: 2.37302  Sterimol/B2: 2.81994  Sterimol/B3: 3.06635
  Sterimol/B4: 5.70632  Sterimol/L: 9.90345 
 
 Surface and Volume Properties
  Accessible surface: 316.859  Positive charged surface: 205.09  Negative charged surface: 111.769  Volume: 132
  Hydrophobic surface: 122.46  Hydrophilic surface: 194.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00050059
APOLLO-ZINC01845890