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PUBCHEM-ZINC03875327

 MMsINC code: MMs03082961
Type: Neutral
Formula: C22H30FN3O7
SMILES:   FCC(=O)C(NC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C)CC(OC)=O
InChI:   InChI=1/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.494 g/mol  logS: -3.95606  SlogP: 1.295  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.069638  Sterimol/B1: 2.18885  Sterimol/B2: 4.20017  Sterimol/B3: 6.76944
  Sterimol/B4: 6.83384  Sterimol/L: 21.4623 
 
 Surface and Volume Properties
  Accessible surface: 799.358  Positive charged surface: 513.886  Negative charged surface: 285.472  Volume: 436.375
  Hydrophobic surface: 531.129  Hydrophilic surface: 268.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.