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FDA-ZINC03830864

 MMsINC code: MMs01726781
Type: Ionized
Formula: C24H25FNO4-
SMILES:   Fc1ccc(cc1)-c1c2c(n(C(C)C)c1\C=C\C(O)CC(O)CC(=O)[O-])cccc2
InChI:   InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.465 g/mol  logS: -5.51177  SlogP: 3.3889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075859  Sterimol/B1: 2.67136  Sterimol/B2: 2.71299  Sterimol/B3: 4.90708
  Sterimol/B4: 9.76198  Sterimol/L: 18.4267 
 
 Surface and Volume Properties
  Accessible surface: 679.925  Positive charged surface: 381.719  Negative charged surface: 293.347  Volume: 395.625
  Hydrophobic surface: 478.449  Hydrophilic surface: 201.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs01726780
FDA-ZINC03830864