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PUBCHEM-ZINC05763541

 MMsINC code: MMs03376878
Type: Neutral
Formula: C11H23NO
SMILES:   OCCNC1C(CCCC1C)(C)C
InChI:   InChI=1/C11H23NO/c1-9-5-4-6-11(2,3)10(9)12-7-8-13/h9-10,12-13H,4-8H2,1-3H3/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -1.23139  SlogP: 1.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197375  Sterimol/B1: 2.37044  Sterimol/B2: 3.1891  Sterimol/B3: 3.48816
  Sterimol/B4: 7.31144  Sterimol/L: 11.5833 
 
 Surface and Volume Properties
  Accessible surface: 405.225  Positive charged surface: 319.261  Negative charged surface: 85.9643  Volume: 212.25
  Hydrophobic surface: 303.246  Hydrophilic surface: 101.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03376879
PUBCHEM-ZINC05763541