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IFLAB-ZINC04568668

 MMsINC code: MMs02059248
Type: Neutral
Formula: C20H21FN2O4
SMILES:   Fc1ccccc1C(=O)NCC(N1CCOCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H21FN2O4/c21-16-4-2-1-3-15(16)20(24)22-12-17(23-7-9-25-10-8-23)14-5-6-18-19(11-14)27-13-26-18/h1-6,11,17H,7-10,12-13H2,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.396 g/mol  logS: -3.73836  SlogP: 2.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086554  Sterimol/B1: 2.37183  Sterimol/B2: 4.33107  Sterimol/B3: 5.28767
  Sterimol/B4: 5.29789  Sterimol/L: 17.966 
 
 Surface and Volume Properties
  Accessible surface: 598.318  Positive charged surface: 402.562  Negative charged surface: 195.755  Volume: 334.625
  Hydrophobic surface: 495.868  Hydrophilic surface: 102.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02059249
IFLAB-ZINC04568668