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CHEMBLOCK-ZINC04632222

 MMsINC code: MMs00567305
Type: Ionized
Formula: C21H22FN2O5+
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH2+]CCO)C(=O)C\1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H21FN2O5/c22-15-6-4-13(5-7-15)19(27)17-18(14-2-1-3-16(26)12-14)24(21(29)20(17)28)10-8-23-9-11-25/h1-7,12,18,23,25-27H,8-11H2/p+1/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.414 g/mol  logS: -3.33564  SlogP: 0.6042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0860855  Sterimol/B1: 2.55751  Sterimol/B2: 3.86449  Sterimol/B3: 5.31268
  Sterimol/B4: 7.52126  Sterimol/L: 18.4255 
 
 Surface and Volume Properties
  Accessible surface: 656.567  Positive charged surface: 424.505  Negative charged surface: 232.062  Volume: 369.375
  Hydrophobic surface: 432.348  Hydrophilic surface: 224.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00567299
CHEMBLOCK-ZINC04632222