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PUBCHEM-ZINC06625901

 MMsINC code: MMs03828068
Type: Neutral
Formula: C19H16N2O3
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H16N2O3/c1-21-17(14-10-20-15-9-5-4-6-11(14)15)16(19(23)24)12-7-2-3-8-13(12)18(21)22/h2-10,16-17,20H,1H3,(H,23,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -3.53709  SlogP: 3.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34877  Sterimol/B1: 2.27873  Sterimol/B2: 2.49672  Sterimol/B3: 6.50363
  Sterimol/B4: 7.99287  Sterimol/L: 12.7696 
 
 Surface and Volume Properties
  Accessible surface: 524.862  Positive charged surface: 315.731  Negative charged surface: 205.777  Volume: 297.875
  Hydrophobic surface: 381.49  Hydrophilic surface: 143.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03828069
PUBCHEM-ZINC06625901