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PUBCHEM-ZINC05368226

 MMsINC code: MMs03249405
Type: Neutral
Formula: C7H16O
SMILES:   OCC(C(C)(C)C)C
InChI:   InChI=1/C7H16O/c1-6(5-8)7(2,3)4/h6,8H,5H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1605 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: 0.384367  Sterimol/B1: 2.15195  Sterimol/B2: 3.09273  Sterimol/B3: 3.54629
  Sterimol/B4: 5.4517  Sterimol/L: 9.28658 
 
 Surface and Volume Properties
  Accessible surface: 308.453  Positive charged surface: 223.341  Negative charged surface: 85.1117  Volume: 139.375
  Hydrophobic surface: 190.252  Hydrophilic surface: 118.201
 
 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.