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NCID-ZINC01721147

 MMsINC code: MMs02346006
Type: Neutral
Formula: C19H16N2O5
SMILES:   O=C1c2c(cc(NC(=O)CC(NC(=O)C)C(O)=O)cc2)-c2c1cccc2
InChI:   InChI=1/C19H16N2O5/c1-10(22)20-16(19(25)26)9-17(23)21-11-6-7-14-15(8-11)12-4-2-3-5-13(12)18(14)24/h2-8,16H,9H2,1H3,(H,20,22)(H,21,23)(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -4.49835  SlogP: 1.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110184  Sterimol/B1: 2.12605  Sterimol/B2: 2.67973  Sterimol/B3: 6.69664
  Sterimol/B4: 7.66427  Sterimol/L: 16.1268 
 
 Surface and Volume Properties
  Accessible surface: 601.663  Positive charged surface: 332.873  Negative charged surface: 256.983  Volume: 317.625
  Hydrophobic surface: 393.436  Hydrophilic surface: 208.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02346007
NCID-ZINC01721147