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CHEMDIV-ZINC00037947

 MMsINC code: MMs00829544
Type: Neutral
Formula: C19H18N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -3.6965  SlogP: 2.60217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1189  Sterimol/B1: 3.19258  Sterimol/B2: 4.01765  Sterimol/B3: 5.00154
  Sterimol/B4: 7.96229  Sterimol/L: 16.375 
 
 Surface and Volume Properties
  Accessible surface: 593.357  Positive charged surface: 360.122  Negative charged surface: 229.855  Volume: 318.75
  Hydrophobic surface: 425.334  Hydrophilic surface: 168.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00829545
CHEMDIV-ZINC00037947