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IBS-ZINC06759810

 MMsINC code: MMs01970158
Type: Neutral
Formula: C19H19FN2O4
SMILES:   Fc1cc(ccc1-c1ccccc1)C(C(=O)NCC(=O)NCC(O)=O)C
InChI:   InChI=1/C19H19FN2O4/c1-12(19(26)22-10-17(23)21-11-18(24)25)14-7-8-15(16(20)9-14)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.369 g/mol  logS: -4.68402  SlogP: 1.9132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258503  Sterimol/B1: 2.31665  Sterimol/B2: 2.36357  Sterimol/B3: 4.59107
  Sterimol/B4: 7.25704  Sterimol/L: 21.7272 
 
 Surface and Volume Properties
  Accessible surface: 634.804  Positive charged surface: 369.921  Negative charged surface: 259.225  Volume: 331.125
  Hydrophobic surface: 421.435  Hydrophilic surface: 213.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01970159
IBS-ZINC06759810