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PUBCHEM-ZINC05855971

 MMsINC code: MMs03419641
Type: Neutral
Formula: C16H16FN3O5
SMILES:   Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1-c1noc(c1)CO
InChI:   InChI=1/C16H16FN3O5/c1-9(22)18-6-12-7-20(16(23)24-12)10-2-3-13(14(17)4-10)15-5-11(8-21)25-19-15/h2-5,12,21H,6-8H2,1H3,(H,18,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.318 g/mol  logS: -3.14702  SlogP: 1.7007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227234  Sterimol/B1: 3.05527  Sterimol/B2: 3.13037  Sterimol/B3: 3.95076
  Sterimol/B4: 4.84726  Sterimol/L: 20.8417 
 
 Surface and Volume Properties
  Accessible surface: 588.472  Positive charged surface: 353.491  Negative charged surface: 234.981  Volume: 299.5
  Hydrophobic surface: 382.004  Hydrophilic surface: 206.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.