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NCID-ZINC01765740

 MMsINC code: MMs02369598
Type: Neutral
Formula: C11H25NO
SMILES:   OCC(CN(CCC)CCC)(C)C
InChI:   InChI=1/C11H25NO/c1-5-7-12(8-6-2)9-11(3,4)10-13/h13H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.327 g/mol  logS: -0.94916  SlogP: 2.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176695  Sterimol/B1: 2.41008  Sterimol/B2: 3.30406  Sterimol/B3: 3.49885
  Sterimol/B4: 8.66347  Sterimol/L: 11.5219 
 
 Surface and Volume Properties
  Accessible surface: 439.087  Positive charged surface: 343.472  Negative charged surface: 95.6158  Volume: 226.375
  Hydrophobic surface: 319.374  Hydrophilic surface: 119.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02369599
NCID-ZINC01765740