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FDA-ZINC03830519

 MMsINC code: MMs01726409
Type: Neutral
Formula: C26H34FNO5
SMILES:   Fc1ccc(cc1)-c1c(COC)c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)C(C)C
InChI:   InChI=1/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.558 g/mol  logS: -4.55199  SlogP: 5.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103364  Sterimol/B1: 3.55182  Sterimol/B2: 4.54073  Sterimol/B3: 5.00367
  Sterimol/B4: 8.98722  Sterimol/L: 18.8346 
 
 Surface and Volume Properties
  Accessible surface: 764.257  Positive charged surface: 515.427  Negative charged surface: 247.139  Volume: 452.5
  Hydrophobic surface: 518.504  Hydrophilic surface: 245.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01726410
FDA-ZINC03830519