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PUBCHEM-ZINC06263670

 MMsINC code: MMs03645944
Type: Ionized
Formula: C22H19N2O5-
SMILES:   O1c2cc(ccc2OC1)C1N(C(=O)CC)C(Cc2c1[nH]c1c2cccc1)C(=O)[O-]
InChI:   InChI=1/C22H20N2O5/c1-2-19(25)24-16(22(26)27)10-14-13-5-3-4-6-15(13)23-20(14)21(24)12-7-8-17-18(9-12)29-11-28-17/h3-9,16,21,23H,2,10-11H2,1H3,(H,26,27)/p-1/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.403 g/mol  logS: -4.24013  SlogP: 1.99467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273659  Sterimol/B1: 2.4075  Sterimol/B2: 3.04516  Sterimol/B3: 6.6715
  Sterimol/B4: 11.3347  Sterimol/L: 13.6324 
 
 Surface and Volume Properties
  Accessible surface: 618.054  Positive charged surface: 359.848  Negative charged surface: 253.768  Volume: 356.125
  Hydrophobic surface: 426.913  Hydrophilic surface: 191.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03645943
PUBCHEM-ZINC06263670