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PUBCHEM-ZINC02042962

 MMsINC code: MMs02863853
Type: Neutral
Formula: C11H25NO
SMILES:   OCC(N(CCCC)CCCC)C
InChI:   InChI=1/C11H25NO/c1-4-6-8-12(9-7-5-2)11(3)10-13/h11,13H,4-10H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.327 g/mol  logS: -1.7015  SlogP: 2.2694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161452  Sterimol/B1: 2.40244  Sterimol/B2: 3.79429  Sterimol/B3: 3.99123
  Sterimol/B4: 7.37806  Sterimol/L: 13.3571 
 
 Surface and Volume Properties
  Accessible surface: 463.56  Positive charged surface: 363.468  Negative charged surface: 100.092  Volume: 226.25
  Hydrophobic surface: 348.953  Hydrophilic surface: 114.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02863854
PUBCHEM-ZINC02042962