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ASINEX-ZINC00626132

 MMsINC code: MMs00142588
Type: Ionized
Formula: C20H19N2O4-
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O4/c1-13-6-8-15(9-7-13)26-12-19(23)22-18(20(24)25)10-14-11-21-17-5-3-2-4-16(14)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -4.45731  SlogP: 1.33249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116176  Sterimol/B1: 4.16945  Sterimol/B2: 4.22485  Sterimol/B3: 5.46873
  Sterimol/B4: 5.93028  Sterimol/L: 15.8788 
 
 Surface and Volume Properties
  Accessible surface: 606.186  Positive charged surface: 347.601  Negative charged surface: 256.077  Volume: 335.5
  Hydrophobic surface: 444.201  Hydrophilic surface: 161.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00142587
ASINEX-ZINC00626132