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PUBCHEM-ZINC02557931

 MMsINC code: MMs02900670
Type: Neutral
Formula: C7H16O
SMILES:   OCC(CC)(CC)C
InChI:   InChI=1/C7H16O/c1-4-7(3,5-2)6-8/h8H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.35096  SlogP: 1.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396582  Sterimol/B1: 2.3356  Sterimol/B2: 2.99039  Sterimol/B3: 3.28716
  Sterimol/B4: 6.08168  Sterimol/L: 9.32951 
 
 Surface and Volume Properties
  Accessible surface: 311.21  Positive charged surface: 229.975  Negative charged surface: 81.2347  Volume: 142.625
  Hydrophobic surface: 209.065  Hydrophilic surface: 102.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.