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AURORAFEINCHEMIE-ZINC05307200

 MMsINC code: MMs00473637
Type: Neutral
Formula: C21H20ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(O)=O
InChI:   InChI=1/C21H20ClN3O4/c1-25-17-8-7-15(22)10-14(17)11-18(25)21(29)24-16(20(28)23-12-19(26)27)9-13-5-3-2-4-6-13/h2-8,10-11,16H,9,12H2,1H3,(H,23,28)(H,24,29)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -4.59991  SlogP: 2.73277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664551  Sterimol/B1: 2.21848  Sterimol/B2: 5.31107  Sterimol/B3: 5.34467
  Sterimol/B4: 6.9439  Sterimol/L: 18.8426 
 
 Surface and Volume Properties
  Accessible surface: 651.901  Positive charged surface: 359.528  Negative charged surface: 286.698  Volume: 374.375
  Hydrophobic surface: 486.288  Hydrophilic surface: 165.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00473638
AURORAFEINCHEMIE-ZINC05307200