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IFLAB-ZINC04170157

 MMsINC code: MMs02024954
Type: Neutral
Formula: C23H18FNO5
SMILES:   Fc1cc(ccc1C)C(=O)C1C(N(Cc2occc2)C(=O)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C23H18FNO5/c1-13-7-8-15(11-18(13)24)21(27)19-20(14-4-2-5-16(26)10-14)25(23(29)22(19)28)12-17-6-3-9-30-17/h2-11,19-20,26H,12H2,1H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.397 g/mol  logS: -5.37391  SlogP: 3.94632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157306  Sterimol/B1: 4.22714  Sterimol/B2: 5.02263  Sterimol/B3: 5.79583
  Sterimol/B4: 7.27836  Sterimol/L: 15.5266 
 
 Surface and Volume Properties
  Accessible surface: 651.268  Positive charged surface: 322.086  Negative charged surface: 329.182  Volume: 367.25
  Hydrophobic surface: 491.256  Hydrophilic surface: 160.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02024956
IFLAB-ZINC04170157


MMs02024957
IFLAB-ZINC04170157


MMs02024955
IFLAB-ZINC04170157