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IFLAB-ZINC04939751

 MMsINC code: MMs02067339
Type: Neutral
Formula: C17H23F2N3O4
SMILES:   Fc1cc(F)ccc1NC(=O)CC(NCCCN1CCOCC1)C(O)=O
InChI:   InChI=1/C17H23F2N3O4/c18-12-2-3-14(13(19)10-12)21-16(23)11-15(17(24)25)20-4-1-5-22-6-8-26-9-7-22/h2-3,10,15,20H,1,4-9,11H2,(H,21,23)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.384 g/mol  logS: -2.21277  SlogP: 1.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03602  Sterimol/B1: 2.89502  Sterimol/B2: 3.2153  Sterimol/B3: 3.69927
  Sterimol/B4: 10.4979  Sterimol/L: 17.4868 
 
 Surface and Volume Properties
  Accessible surface: 633.419  Positive charged surface: 441.256  Negative charged surface: 192.163  Volume: 332.25
  Hydrophobic surface: 490.501  Hydrophilic surface: 142.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02067340
IFLAB-ZINC04939751