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PUBCHEM-ZINC05759802

 MMsINC code: MMs03373446
Type: Neutral
Formula: C19H39NO3
SMILES:   OC1C(NC1CO)CCCCCCCCCCC(O)CC(C)C
InChI:   InChI=1/C19H39NO3/c1-15(2)13-16(22)11-9-7-5-3-4-6-8-10-12-17-19(23)18(14-21)20-17/h15-23H,3-14H2,1-2H3/t16-,17+,18+,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.525 g/mol  logS: -4.35652  SlogP: 2.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017859  Sterimol/B1: 3.32727  Sterimol/B2: 3.54007  Sterimol/B3: 3.65109
  Sterimol/B4: 4.8668  Sterimol/L: 24.8551 
 
 Surface and Volume Properties
  Accessible surface: 722.05  Positive charged surface: 543.49  Negative charged surface: 134.377  Volume: 371.625
  Hydrophobic surface: 516.843  Hydrophilic surface: 205.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03373447
PUBCHEM-ZINC05759802