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AURORAFEINCHEMIE-ZINC02098175

 MMsINC code: MMs00449784
Type: Ionized
Formula: C22H17N2O6-
SMILES:   O1c2c(ccc(O)c2)C(=CC1=O)CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O
-]
InChI:   InChI=1/C22H18N2O6/c25-14-5-6-16-12(9-21(27)30-19(16)10-14)8-20(26)24-18(22(28)29)7-13-11-23-17-4-2-1-3-15(13)17/h1-6,9-11,18,23,25H,7-8H2,(H,24,26)(H,28,29)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.386 g/mol  logS: -4.84869  SlogP: 1.04337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172195  Sterimol/B1: 2.54452  Sterimol/B2: 3.47184  Sterimol/B3: 6.51533
  Sterimol/B4: 8.52339  Sterimol/L: 13.6819 
 
 Surface and Volume Properties
  Accessible surface: 592.927  Positive charged surface: 323.805  Negative charged surface: 266.625  Volume: 362.75
  Hydrophobic surface: 321.305  Hydrophilic surface: 271.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00449783
AURORAFEINCHEMIE-ZINC02098175