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ASINEX-ZINC00097004

 MMsINC code: MMs00074225
Type: Ionized
Formula: C20H12NO4-
SMILES:   O=C1N(c2ccccc2C)C(=O)c2c3c1ccc(c3ccc2)C(=O)[O-]
InChI:   InChI=1/C20H13NO4/c1-11-5-2-3-8-16(11)21-18(22)14-7-4-6-12-13(20(24)25)9-10-15(17(12)14)19(21)23/h2-10H,1H3,(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.319 g/mol  logS: -6.02679  SlogP: 2.31232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605472  Sterimol/B1: 2.33933  Sterimol/B2: 2.78225  Sterimol/B3: 4.55154
  Sterimol/B4: 6.76656  Sterimol/L: 15.7518 
 
 Surface and Volume Properties
  Accessible surface: 516.381  Positive charged surface: 239.558  Negative charged surface: 266.874  Volume: 298.375
  Hydrophobic surface: 385.853  Hydrophilic surface: 130.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00074224
ASINEX-ZINC00097004