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ALFAAESAR-ZINC01687052

 MMsINC code: MMs00021848
Type: Neutral
Formula: C10H22O2
SMILES:   OC(CCC(O)(CC)C)(CC)C
InChI:   InChI=1/C10H22O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-8H2,1-4H3/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -1.30138  SlogP: 2.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122615  Sterimol/B1: 3.15813  Sterimol/B2: 3.43  Sterimol/B3: 3.43075
  Sterimol/B4: 3.49868  Sterimol/L: 13.3479 
 
 Surface and Volume Properties
  Accessible surface: 402.316  Positive charged surface: 290.668  Negative charged surface: 111.648  Volume: 203
  Hydrophobic surface: 264.177  Hydrophilic surface: 138.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.