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PUBCHEM-ZINC06320242

 MMsINC code: MMs03671193
Type: Neutral
Formula: C21H19FN2O4
SMILES:   Fc1ccc(cc1)C(OC)(C(Oc1nc(ccn1)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C21H19FN2O4/c1-14-12-13-23-20(24-14)28-18(19(25)26)21(27-2,15-6-4-3-5-7-15)16-8-10-17(22)11-9-16/h3-13,18H,1-2H3,(H,25,26)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.391 g/mol  logS: -5.22251  SlogP: 3.65782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213412  Sterimol/B1: 4.6767  Sterimol/B2: 4.76054  Sterimol/B3: 5.10787
  Sterimol/B4: 6.05393  Sterimol/L: 15.4655 
 
 Surface and Volume Properties
  Accessible surface: 609.696  Positive charged surface: 380.682  Negative charged surface: 229.014  Volume: 349.5
  Hydrophobic surface: 527.981  Hydrophilic surface: 81.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03671194
PUBCHEM-ZINC06320242