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CHEMDIV-ZINC03906694

 MMsINC code: MMs00919252
Type: Neutral
Formula: C19H16N2O5
SMILES:   O(C(=O)c1ccccc1NC(=O)Cc1c2c([nH]c1C(O)=O)cccc2)C
InChI:   InChI=1/C19H16N2O5/c1-26-19(25)12-7-3-5-9-15(12)20-16(22)10-13-11-6-2-4-8-14(11)21-17(13)18(23)24/h2-9,21H,10H2,1H3,(H,20,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -4.21029  SlogP: 2.83387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12906  Sterimol/B1: 2.75325  Sterimol/B2: 2.7948  Sterimol/B3: 5.24959
  Sterimol/B4: 8.17668  Sterimol/L: 15.4573 
 
 Surface and Volume Properties
  Accessible surface: 590.653  Positive charged surface: 368.376  Negative charged surface: 218.948  Volume: 316.875
  Hydrophobic surface: 425.549  Hydrophilic surface: 165.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00919253
CHEMDIV-ZINC03906694