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ALFAAESAR-ZINC02039429

 MMsINC code: MMs00022484
Type: Neutral
Formula: C9H20O
SMILES:   OC(CCC(C)C)(CC)C
InChI:   InChI=1/C9H20O/c1-5-9(4,10)7-6-8(2)3/h8,10H,5-7H2,1-4H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -2.31883  SlogP: 2.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102708  Sterimol/B1: 3.14429  Sterimol/B2: 3.27781  Sterimol/B3: 3.32595
  Sterimol/B4: 3.83227  Sterimol/L: 12.1314 
 
 Surface and Volume Properties
  Accessible surface: 371.907  Positive charged surface: 271.839  Negative charged surface: 100.068  Volume: 179
  Hydrophobic surface: 261.04  Hydrophilic surface: 110.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.