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SIAL-ZINC04576589

 MMsINC code: MMs03923932
Type: Neutral
Formula: C11H22O2
SMILES:   O1COC(CCCC)C1CCCC
InChI:   InChI=1/C11H22O2/c1-3-5-7-10-11(8-6-4-2)13-9-12-10/h10-11H,3-9H2,1-2H3/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.849  SlogP: 3.1083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636808  Sterimol/B1: 2.48639  Sterimol/B2: 2.86877  Sterimol/B3: 3.33917
  Sterimol/B4: 6.75974  Sterimol/L: 13.7891 
 
 Surface and Volume Properties
  Accessible surface: 450.688  Positive charged surface: 366.688  Negative charged surface: 83.9994  Volume: 211.625
  Hydrophobic surface: 361.661  Hydrophilic surface: 89.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.