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NCID-ZINC01710310

 MMsINC code: MMs02337484
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(N)C(\C(=C\CC)\CCC)CC
InChI:   InChI=1/C11H21NO/c1-4-7-9(8-5-2)10(6-3)11(12)13/h7,10H,4-6,8H2,1-3H3,(H2,12,13)/b9-7-/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -3.48415  SlogP: 2.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367329  Sterimol/B1: 2.86948  Sterimol/B2: 3.63383  Sterimol/B3: 4.58778
  Sterimol/B4: 7.06567  Sterimol/L: 10.9803 
 
 Surface and Volume Properties
  Accessible surface: 413.261  Positive charged surface: 297.921  Negative charged surface: 115.34  Volume: 212
  Hydrophobic surface: 254.714  Hydrophilic surface: 158.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.