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NCID-ZINC00967418

 MMsINC code: MMs02218112
Type: Neutral
Formula: C11H18O
SMILES:   O=C(CCC=C1CCCCC1)C
InChI:   InChI=1/C11H18O/c1-10(12)6-5-9-11-7-3-2-4-8-11/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -2.60719  SlogP: 3.2461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115899  Sterimol/B1: 2.54472  Sterimol/B2: 3.76792  Sterimol/B3: 4.14615
  Sterimol/B4: 4.20533  Sterimol/L: 12.4353 
 
 Surface and Volume Properties
  Accessible surface: 401.401  Positive charged surface: 290.838  Negative charged surface: 110.563  Volume: 189.25
  Hydrophobic surface: 351.695  Hydrophilic surface: 49.706
 
 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.