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ALFAAESAR-ZINC05239582

 MMsINC code: MMs00025753
Type: Neutral
Formula: C7H12O4
SMILES:   O1C2C(OC1(C)C)COC2O
InChI:   InChI=1/C7H12O4/c1-7(2)10-4-3-9-6(8)5(4)11-7/h4-6,8H,3H2,1-2H3/t4-,5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.70471  SlogP: -0.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295404  Sterimol/B1: 2.25221  Sterimol/B2: 3.33201  Sterimol/B3: 3.76315
  Sterimol/B4: 4.65711  Sterimol/L: 9.12119 
 
 Surface and Volume Properties
  Accessible surface: 335.645  Positive charged surface: 245.74  Negative charged surface: 89.9056  Volume: 147.875
  Hydrophobic surface: 199.594  Hydrophilic surface: 136.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.