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NCID-ZINC01721148

 MMsINC code: MMs02346008
Type: Neutral
Formula: C19H16N2O5
SMILES:   O=C1c2c(-c3c1cccc3)c(NC(=O)CC(NC(=O)C)C(O)=O)ccc2
InChI:   InChI=1/C19H16N2O5/c1-10(22)20-15(19(25)26)9-16(23)21-14-8-4-7-13-17(14)11-5-2-3-6-12(11)18(13)24/h2-8,15H,9H2,1H3,(H,20,22)(H,21,23)(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0245 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: 0.109906  Sterimol/B1: 2.01663  Sterimol/B2: 4.49054  Sterimol/B3: 6.39931
  Sterimol/B4: 6.55902  Sterimol/L: 14.9525 
 
 Surface and Volume Properties
  Accessible surface: 587.396  Positive charged surface: 318.69  Negative charged surface: 258.165  Volume: 316.25
  Hydrophobic surface: 390.825  Hydrophilic surface: 196.571
 
 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


MMs02346009
NCID-ZINC01721148