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CHEMDIV-ZINC04821733

 MMsINC code: MMs00958254
Type: Neutral
Formula: C20H19FN2O3
SMILES:   Fc1cc(NC(=O)Cc2c3cc(ccc3n(C)c2C(O)=O)C)ccc1C
InChI:   InChI=1/C20H19FN2O3/c1-11-4-7-17-14(8-11)15(19(20(25)26)23(17)3)10-18(24)22-13-6-5-12(2)16(21)9-13/h4-9H,10H2,1-3H3,(H,22,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.381 g/mol  logS: -4.65194  SlogP: 4.17281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111853  Sterimol/B1: 1.969  Sterimol/B2: 3.89198  Sterimol/B3: 4.12546
  Sterimol/B4: 10.5371  Sterimol/L: 15.4896 
 
 Surface and Volume Properties
  Accessible surface: 607.683  Positive charged surface: 377.621  Negative charged surface: 226.674  Volume: 333.625
  Hydrophobic surface: 497.641  Hydrophilic surface: 110.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00958255
CHEMDIV-ZINC04821733