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CHEMDIV-ZINC04305294

 MMsINC code: MMs00933301
Type: Neutral
Formula: C19H19NO4
SMILES:   O=C1N(c2ccccc2C(OCC)=O)C(=O)C2C1C1CCC2C=C1
InChI:   InChI=1/C19H19NO4/c1-2-24-19(23)13-5-3-4-6-14(13)20-17(21)15-11-7-8-12(10-9-11)16(15)18(20)22/h3-8,11-12,15-16H,2,9-10H2,1H3/t11-,12+,15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -3.58593  SlogP: 2.5649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913981  Sterimol/B1: 2.55851  Sterimol/B2: 3.97964  Sterimol/B3: 4.01485
  Sterimol/B4: 8.75566  Sterimol/L: 14.261 
 
 Surface and Volume Properties
  Accessible surface: 545.324  Positive charged surface: 365.194  Negative charged surface: 180.13  Volume: 303
  Hydrophobic surface: 436.925  Hydrophilic surface: 108.399
 
 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.