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NCID-ZINC01703845

 MMsINC code: MMs02332798
Type: Neutral
Formula: C22H20N2O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)N(c1ccccc1)c1ccccc1)C(O)=O
InChI:   InChI=1/C22H20N2O4/c25-19-13-11-16(12-14-19)15-20(21(26)27)23-22(28)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,25H,15H2,(H,23,28)(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -4.60932  SlogP: 3.93577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362504  Sterimol/B1: 2.63849  Sterimol/B2: 3.10871  Sterimol/B3: 7.87498
  Sterimol/B4: 9.2323  Sterimol/L: 14.1997 
 
 Surface and Volume Properties
  Accessible surface: 622.872  Positive charged surface: 354.329  Negative charged surface: 268.543  Volume: 361.125
  Hydrophobic surface: 470.515  Hydrophilic surface: 152.357
 
 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


MMs02332799
NCID-ZINC01703845