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AURORAFEINCHEMIE-ZINC05451104

 MMsINC code: MMs00475472
Type: Ionized
Formula: C21H20N3O6-
SMILES:   O1N=C(CC1(CC(=O)[O-])C(=O)NCc1ccccc1)c1ccccc1OCC(=O)N
InChI:   InChI=1/C21H21N3O6/c22-18(25)13-29-17-9-5-4-8-15(17)16-10-21(30-24-16,11-19(26)27)20(28)23-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,22,25)(H,23,28)(H,26,27)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.406 g/mol  logS: -4.35572  SlogP: 0.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141913  Sterimol/B1: 3.86407  Sterimol/B2: 4.45463  Sterimol/B3: 4.74278
  Sterimol/B4: 8.1432  Sterimol/L: 16.7763 
 
 Surface and Volume Properties
  Accessible surface: 668.686  Positive charged surface: 367.613  Negative charged surface: 301.072  Volume: 370.875
  Hydrophobic surface: 437.132  Hydrophilic surface: 231.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00475471
AURORAFEINCHEMIE-ZINC05451104