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ANALYTICONDISCOVERY-ZINC03838811

 MMsINC code: MMs00026194
Type: Neutral
Formula: C21H27FN2O6
SMILES:   Fc1cc(ccc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C21H27FN2O6/c1-11(2)7-16(21(29)30-3)24-20(28)13-9-15(18(26)17(25)10-13)23-19(27)12-5-4-6-14(22)8-12/h4-6,8-9,11,15-18,25-26H,7,10H2,1-3H3,(H,23,27)(H,24,28)/t15-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.453 g/mol  logS: -4.10724  SlogP: 0.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165234  Sterimol/B1: 2.34199  Sterimol/B2: 4.29648  Sterimol/B3: 5.62529
  Sterimol/B4: 8.17885  Sterimol/L: 17.7367 
 
 Surface and Volume Properties
  Accessible surface: 722.092  Positive charged surface: 462.054  Negative charged surface: 260.038  Volume: 389.875
  Hydrophobic surface: 496.215  Hydrophilic surface: 225.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.