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ALFAAESAR-ZINC01653145

 MMsINC code: MMs00021620
Type: Neutral
Formula: C6H10O3
SMILES:   O1CC(COC1=O)(C)C
InChI:   InChI=1/C6H10O3/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.82968  SlogP: 1.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.479323  Sterimol/B1: 2.04061  Sterimol/B2: 3.59179  Sterimol/B3: 3.65528
  Sterimol/B4: 4.83698  Sterimol/L: 9.07307 
 
 Surface and Volume Properties
  Accessible surface: 288.827  Positive charged surface: 189.89  Negative charged surface: 98.9368  Volume: 126
  Hydrophobic surface: 169.972  Hydrophilic surface: 118.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.