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PUBCHEM-ZINC02041112

 MMsINC code: MMs02863029
Type: Neutral
Formula: C8H18O
SMILES:   OCC(CC(C)C)CC
InChI:   InChI=1/C8H18O/c1-4-8(6-9)5-7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -2.17963  SlogP: 2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253915  Sterimol/B1: 2.01787  Sterimol/B2: 3.33638  Sterimol/B3: 3.53026
  Sterimol/B4: 6.50971  Sterimol/L: 9.7942 
 
 Surface and Volume Properties
  Accessible surface: 352.5  Positive charged surface: 267.368  Negative charged surface: 85.1325  Volume: 159.75
  Hydrophobic surface: 242.395  Hydrophilic surface: 110.105
 
 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.