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NCID-ZINC01586416

 MMsINC code: MMs02242542
Type: Neutral
Formula: C5H10O4
SMILES:   O(C(C(O)C(O)=O)C)C
InChI:   InChI=1/C5H10O4/c1-3(9-2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.14631  SlogP: -0.5332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274725  Sterimol/B1: 2.19299  Sterimol/B2: 2.42295  Sterimol/B3: 3.56
  Sterimol/B4: 5.2582  Sterimol/L: 8.29023 
 
 Surface and Volume Properties
  Accessible surface: 310.289  Positive charged surface: 221.537  Negative charged surface: 88.7517  Volume: 124.375
  Hydrophobic surface: 155.044  Hydrophilic surface: 155.245
 
 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


MMs02242543
NCID-ZINC01586416