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PUBCHEM-ZINC02033989

 MMsINC code: MMs02860356
Type: Neutral
Formula: C7H16O
SMILES:   OCC(CC(C)C)C
InChI:   InChI=1/C7H16O/c1-6(2)4-7(3)5-8/h6-8H,4-5H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2121 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: 0.24065  Sterimol/B1: 2.56505  Sterimol/B2: 2.84464  Sterimol/B3: 3.9236
  Sterimol/B4: 4.19484  Sterimol/L: 10.5597 
 
 Surface and Volume Properties
  Accessible surface: 326.942  Positive charged surface: 248.629  Negative charged surface: 78.3129  Volume: 141.875
  Hydrophobic surface: 219.228  Hydrophilic surface: 107.714
 
 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.