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ALFAAESAR-ZINC05224661

 MMsINC code: MMs00025344
Type: Neutral
Formula: C8H16O4
SMILES:   O1C(O)(C)C(OC(O)(C)C1C)C
InChI:   InChI=1/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3/t5-,6+,7+,8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: -1.04034  SlogP: 0.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177485  Sterimol/B1: 2.37901  Sterimol/B2: 3.26929  Sterimol/B3: 3.29626
  Sterimol/B4: 6.1753  Sterimol/L: 9.7118 
 
 Surface and Volume Properties
  Accessible surface: 343.835  Positive charged surface: 238.538  Negative charged surface: 105.297  Volume: 169.375
  Hydrophobic surface: 196.377  Hydrophilic surface: 147.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.