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CHEMBLOCK-ZINC02008866

 MMsINC code: MMs00529154
Type: Neutral
Formula: C16H20FN3O4
SMILES:   Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1N1CCOCC1
InChI:   InChI=1/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.351 g/mol  logS: -2.40044  SlogP: 1.1236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482116  Sterimol/B1: 3.08996  Sterimol/B2: 3.23532  Sterimol/B3: 3.76224
  Sterimol/B4: 4.80261  Sterimol/L: 18.9049 
 
 Surface and Volume Properties
  Accessible surface: 577.913  Positive charged surface: 405.855  Negative charged surface: 172.058  Volume: 304.75
  Hydrophobic surface: 444.044  Hydrophilic surface: 133.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.