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ENAMINE-ZINC05976737

 MMsINC code: MMs01649292
Type: Neutral
Formula: C25H24FNO2
SMILES:   Fc1ccccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C(C)(C)C
InChI:   InChI=1/C25H24FNO2/c1-25(2,3)17-13-16(12-15-8-4-6-10-20(15)26)23-19(14-17)22(24(28)29)18-9-5-7-11-21(18)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)/b16-12+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.47 g/mol  logS: -7.28948  SlogP: 6.22117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763936  Sterimol/B1: 2.36629  Sterimol/B2: 2.54425  Sterimol/B3: 4.35378
  Sterimol/B4: 9.31545  Sterimol/L: 16.207 
 
 Surface and Volume Properties
  Accessible surface: 624.098  Positive charged surface: 348.272  Negative charged surface: 271.11  Volume: 375.875
  Hydrophobic surface: 476.797  Hydrophilic surface: 147.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01649293
ENAMINE-ZINC05976737