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NCID-ZINC04769531

 MMsINC code: MMs02402309
Type: Neutral
Formula: C17H25NO3
SMILES:   O=C1N(CCCOCCCCC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H25NO3/c1-2-3-4-9-21-10-5-8-18-16(19)14-12-6-7-13(11-12)15(14)17(18)20/h6-7,12-15H,2-5,8-11H2,1H3/t12-,13+,14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.44174  SlogP: 2.3904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380866  Sterimol/B1: 3.45926  Sterimol/B2: 3.65447  Sterimol/B3: 3.97477
  Sterimol/B4: 4.01609  Sterimol/L: 19.8631 
 
 Surface and Volume Properties
  Accessible surface: 576.057  Positive charged surface: 442.585  Negative charged surface: 133.472  Volume: 300.75
  Hydrophobic surface: 468.989  Hydrophilic surface: 107.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.