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ENAMINE-ZINC06566200

 MMsINC code: MMs01675222
Type: Ionized
Formula: C20H12N2O5-2
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)[O-])/C(/CC2)=C/c1ccc(cc1)C(=O)[O-
]
InChI:   InChI=1/C20H14N2O5/c23-18-15-6-5-14(20(26)27)10-16(15)21-17-13(7-8-22(17)18)9-11-1-3-12(4-2-11)19(24)25/h1-6,9-10H,7-8H2,(H,24,25)(H,26,27)/p-2/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.325 g/mol  logS: -4.85923  SlogP: 0.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395057  Sterimol/B1: 2.41112  Sterimol/B2: 4.28211  Sterimol/B3: 4.69405
  Sterimol/B4: 6.05749  Sterimol/L: 18.8231 
 
 Surface and Volume Properties
  Accessible surface: 585.668  Positive charged surface: 287.32  Negative charged surface: 298.348  Volume: 315.625
  Hydrophobic surface: 350.077  Hydrophilic surface: 235.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01675221
ENAMINE-ZINC06566200