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IBS-ZINC02263671

 MMsINC code: MMs01818229
Type: Ionized
Formula: C21H18N3O5-
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC(=O)C1/C(/Nc1ccc(cc1)C(=O)[O-])=C\C
InChI:   InChI=1/C21H19N3O5/c1-3-16(22-14-8-6-13(7-9-14)20(27)28)17-18(25)23-21(29)24(19(17)26)15-10-4-12(2)5-11-15/h3-11,17,22H,1-2H3,(H,27,28)(H,23,25,29)/p-1/b16-3+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.391 g/mol  logS: -4.87544  SlogP: 1.57342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174051  Sterimol/B1: 2.23937  Sterimol/B2: 3.10071  Sterimol/B3: 7.24727
  Sterimol/B4: 8.27929  Sterimol/L: 17.3631 
 
 Surface and Volume Properties
  Accessible surface: 635.997  Positive charged surface: 332.813  Negative charged surface: 303.184  Volume: 362.125
  Hydrophobic surface: 417.242  Hydrophilic surface: 218.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01818228
IBS-ZINC02263671