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AURORAFEINCHEMIE-ZINC02448725

 MMsINC code: MMs00453566
Type: Neutral
Formula: C22H20N2O4
SMILES:   O(c1ccc(NC(=O)NC(Cc2ccccc2)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C22H20N2O4/c25-21(26)20(15-16-7-3-1-4-8-16)24-22(27)23-17-11-13-19(14-12-17)28-18-9-5-2-6-10-18/h1-14,20H,15H2,(H,25,26)(H2,23,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -5.03611  SlogP: 4.29627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570644  Sterimol/B1: 2.52481  Sterimol/B2: 3.41353  Sterimol/B3: 3.8357
  Sterimol/B4: 9.1654  Sterimol/L: 17.1787 
 
 Surface and Volume Properties
  Accessible surface: 658.962  Positive charged surface: 373.028  Negative charged surface: 285.934  Volume: 360.25
  Hydrophobic surface: 530.728  Hydrophilic surface: 128.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00453567
AURORAFEINCHEMIE-ZINC02448725