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IBS-ZINC02100167

 MMsINC code: MMs01784784
Type: Ionized
Formula: C21H21N2O4-
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C21H22N2O4/c1-13(2)27-16-9-7-14(8-10-16)20(24)23-19(21(25)26)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12-13,19,22H,11H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.409 g/mol  logS: -4.61137  SlogP: 2.04607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998042  Sterimol/B1: 3.23067  Sterimol/B2: 4.53321  Sterimol/B3: 5.114
  Sterimol/B4: 7.15775  Sterimol/L: 15.6567 
 
 Surface and Volume Properties
  Accessible surface: 619.857  Positive charged surface: 366.708  Negative charged surface: 250.255  Volume: 353.375
  Hydrophobic surface: 427.902  Hydrophilic surface: 191.955
 
 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:


MMs01784783
IBS-ZINC02100167