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PUBCHEM-ZINC05308614

 MMsINC code: MMs03236375
Type: Neutral
Formula: C10H22O
SMILES:   O(C(CCCCCC)C)CC
InChI:   InChI=1/C10H22O/c1-4-6-7-8-9-10(3)11-5-2/h10H,4-9H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.76149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.285 g/mol  logS: -2.97746  SlogP: 3.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053903  Sterimol/B1: 2.69035  Sterimol/B2: 3.00895  Sterimol/B3: 3.62378
  Sterimol/B4: 5.31667  Sterimol/L: 13.458 
 
 Surface and Volume Properties
  Accessible surface: 437.608  Positive charged surface: 349  Negative charged surface: 88.6076  Volume: 198
  Hydrophobic surface: 366.687  Hydrophilic surface: 70.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.