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ALFAAESAR-ZINC01716460

 MMsINC code: MMs00022050
Type: Neutral
Formula: C5H10O4
SMILES:   O(CC(O)=O)CCOC
InChI:   InChI=1/C5H10O4/c1-8-2-3-9-4-5(6)7/h2-4H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.12834  SlogP: -0.266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551628  Sterimol/B1: 2.50991  Sterimol/B2: 2.51293  Sterimol/B3: 3.07565
  Sterimol/B4: 4.46177  Sterimol/L: 11.6967 
 
 Surface and Volume Properties
  Accessible surface: 337.559  Positive charged surface: 270.565  Negative charged surface: 66.9939  Volume: 126.375
  Hydrophobic surface: 218.107  Hydrophilic surface: 119.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00022051
ALFAAESAR-ZINC01716460