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FDA-ZINC08101062

 MMsINC code: MMs01727560
Type: Ionized
Formula: C26H33FNO5-
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)/p-1/b11-10+/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.55 g/mol  logS: -4.81244  SlogP: 3.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110225  Sterimol/B1: 4.08523  Sterimol/B2: 4.78214  Sterimol/B3: 5.85219
  Sterimol/B4: 7.42806  Sterimol/L: 18.7957 
 
 Surface and Volume Properties
  Accessible surface: 760.65  Positive charged surface: 509.21  Negative charged surface: 250.877  Volume: 453.375
  Hydrophobic surface: 529.075  Hydrophilic surface: 231.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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: 0
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Parent related molecule:


MMs01727559
FDA-ZINC08101062