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IBS-ZINC05343396

 MMsINC code: MMs01940573
Type: Neutral
Formula: C17H18N2O4
SMILES:   OC=1NC(=O)N(CCCC)C(=O)C=1C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C17H18N2O4/c1-2-3-11-19-16(22)14(15(21)18-17(19)23)13(20)10-9-12-7-5-4-6-8-12/h4-10,21H,2-3,11H2,1H3,(H,18,23)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -3.92921  SlogP: 2.3904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0353975  Sterimol/B1: 2.11887  Sterimol/B2: 2.40931  Sterimol/B3: 4.18183
  Sterimol/B4: 9.77957  Sterimol/L: 15.3363 
 
 Surface and Volume Properties
  Accessible surface: 565.715  Positive charged surface: 351.439  Negative charged surface: 214.276  Volume: 297.375
  Hydrophobic surface: 391.044  Hydrophilic surface: 174.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.