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PUBCHEM-ZINC02008336

 MMsINC code: MMs02847634
Type: Neutral
Formula: C6H14O
SMILES:   O(C(CC)CC)C
InChI:   InChI=1/C6H14O/c1-4-6(5-2)7-3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -0.79114  SlogP: 1.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142054  Sterimol/B1: 2.53392  Sterimol/B2: 2.92656  Sterimol/B3: 3.09813
  Sterimol/B4: 4.8787  Sterimol/L: 9.72083 
 
 Surface and Volume Properties
  Accessible surface: 305.039  Positive charged surface: 245.415  Negative charged surface: 59.6238  Volume: 128.25
  Hydrophobic surface: 256.372  Hydrophilic surface: 48.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.