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CHEMBRIDGE-ZINC04950215

 MMsINC code: MMs00813563
Type: Neutral
Formula: C21H19FN2O4
SMILES:   Fc1ccccc1C1N(CCNC(=O)C)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C21H19FN2O4/c1-13(25)23-11-12-24-18(15-9-5-6-10-16(15)22)17(20(27)21(24)28)19(26)14-7-3-2-4-8-14/h2-10,17-18H,11-12H2,1H3,(H,23,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.391 g/mol  logS: -4.23585  SlogP: 2.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112195  Sterimol/B1: 2.96356  Sterimol/B2: 3.32399  Sterimol/B3: 5.55475
  Sterimol/B4: 8.7949  Sterimol/L: 17.5407 
 
 Surface and Volume Properties
  Accessible surface: 628.495  Positive charged surface: 331.6  Negative charged surface: 296.895  Volume: 352.25
  Hydrophobic surface: 477.884  Hydrophilic surface: 150.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00813565
CHEMBRIDGE-ZINC04950215


MMs00813566
CHEMBRIDGE-ZINC04950215


MMs00813564
CHEMBRIDGE-ZINC04950215