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PUBCHEM-ZINC05524219

 MMsINC code: MMs03297061
Type: Neutral
Formula: C10H18O
SMILES:   OC(CCCCCC)C#CC
InChI:   InChI=1/C10H18O/c1-3-5-6-7-9-10(11)8-4-2/h10-11H,3,5-7,9H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.45581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -3.22691  SlogP: 2.34101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040656  Sterimol/B1: 2.79623  Sterimol/B2: 2.83576  Sterimol/B3: 3.05215
  Sterimol/B4: 4.00762  Sterimol/L: 15.6233 
 
 Surface and Volume Properties
  Accessible surface: 429.236  Positive charged surface: 307.126  Negative charged surface: 122.11  Volume: 188.625
  Hydrophobic surface: 326.58  Hydrophilic surface: 102.656
 
 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.