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ALFAAESAR-ZINC05239601

 MMsINC code: MMs00025758
Type: Neutral
Formula: C8H14O5
SMILES:   O1C(C2OC(OC2C1O)(C)C)CO
InChI:   InChI=1/C8H14O5/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -0.50217  SlogP: -0.784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203054  Sterimol/B1: 2.30035  Sterimol/B2: 2.60495  Sterimol/B3: 4.43275
  Sterimol/B4: 6.00219  Sterimol/L: 10.6599 
 
 Surface and Volume Properties
  Accessible surface: 381.617  Positive charged surface: 274.818  Negative charged surface: 106.798  Volume: 171.125
  Hydrophobic surface: 198.186  Hydrophilic surface: 183.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.