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AURORAFEINCHEMIE-ZINC06085099

 MMsINC code: MMs00476747
Type: Neutral
Formula: C22H25FN2O4
SMILES:   Fc1ccc(cc1)C(NC(=O)C(NC(=O)c1ccccc1)C(CC)C)CC(O)=O
InChI:   InChI=1/C22H25FN2O4/c1-3-14(2)20(25-21(28)16-7-5-4-6-8-16)22(29)24-18(13-19(26)27)15-9-11-17(23)12-10-15/h4-12,14,18,20H,3,13H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t14-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.45 g/mol  logS: -4.89019  SlogP: 3.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122896  Sterimol/B1: 3.06985  Sterimol/B2: 3.2348  Sterimol/B3: 5.63219
  Sterimol/B4: 8.29664  Sterimol/L: 18.0005 
 
 Surface and Volume Properties
  Accessible surface: 649.627  Positive charged surface: 377.26  Negative charged surface: 272.366  Volume: 376.125
  Hydrophobic surface: 499.91  Hydrophilic surface: 149.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00476748
AURORAFEINCHEMIE-ZINC06085099