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NCID-ZINC01609570

 MMsINC code: MMs02260675
Type: Neutral
Formula: C8H18O
SMILES:   OC(C(CC)C)C(C)C
InChI:   InChI=1/C8H18O/c1-5-7(4)8(9)6(2)3/h6-9H,5H2,1-4H3/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.36472  SlogP: 2.0494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210019  Sterimol/B1: 3.03664  Sterimol/B2: 3.10997  Sterimol/B3: 3.86951
  Sterimol/B4: 4.09227  Sterimol/L: 10.909 
 
 Surface and Volume Properties
  Accessible surface: 337.527  Positive charged surface: 241.122  Negative charged surface: 96.4047  Volume: 160.25
  Hydrophobic surface: 231.318  Hydrophilic surface: 106.209
 
 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.