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NCID-ZINC01598495

 MMsINC code: MMs02252025
Type: Neutral
Formula: C8H18O
SMILES:   OC(C(CCCC)C)C
InChI:   InChI=1/C8H18O/c1-4-5-6-7(2)8(3)9/h7-9H,4-6H2,1-3H3/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.99162  SlogP: 2.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108354  Sterimol/B1: 2.9322  Sterimol/B2: 3.27702  Sterimol/B3: 3.36299
  Sterimol/B4: 3.48985  Sterimol/L: 12.2184 
 
 Surface and Volume Properties
  Accessible surface: 353.292  Positive charged surface: 263.836  Negative charged surface: 89.4562  Volume: 158.5
  Hydrophobic surface: 257.327  Hydrophilic surface: 95.965
 
 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.