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NCID-ZINC01700595

 MMsINC code: MMs02330336
Type: Tautomer
Formula: C18H27NO2
SMILES:   O=C(Nc1ccccc1)/C(=C(/O)\CCCCC)/CCCC
InChI:   InChI=1/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,20H,3-6,8,13-14H2,1-2H3,(H,19,21)/b17-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -5.08427  SlogP: 5.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799198  Sterimol/B1: 3.00838  Sterimol/B2: 3.47253  Sterimol/B3: 4.41116
  Sterimol/B4: 7.6018  Sterimol/L: 17.8948 
 
 Surface and Volume Properties
  Accessible surface: 602.416  Positive charged surface: 410.878  Negative charged surface: 191.538  Volume: 316.75
  Hydrophobic surface: 492.296  Hydrophilic surface: 110.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02330332
NCID-ZINC01700595