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ALFAAESAR-ZINC01680233

 MMsINC code: MMs00021772
Type: Neutral
Formula: C7H16O
SMILES:   OCC(C(CC)C)C
InChI:   InChI=1/C7H16O/c1-4-6(2)7(3)5-8/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.66441  SlogP: 1.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135704  Sterimol/B1: 2.56107  Sterimol/B2: 3.20418  Sterimol/B3: 3.60776
  Sterimol/B4: 3.98838  Sterimol/L: 10.5349 
 
 Surface and Volume Properties
  Accessible surface: 317.868  Positive charged surface: 240.016  Negative charged surface: 77.8511  Volume: 140.625
  Hydrophobic surface: 211.487  Hydrophilic surface: 106.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.