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CHEMDIV-ZINC02503356

 MMsINC code: MMs00883026
Type: Neutral
Formula: C25H16FNO4
SMILES:   Fc1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C(O)=O)C2=O)cc1
InChI:   InChI=1/C25H16FNO4/c26-13-9-11-14(12-10-13)27-22(28)20-19-15-5-1-3-7-17(15)25(24(30)31,21(20)23(27)29)18-8-4-2-6-16(18)19/h1-12,19-21H,(H,30,31)/t19-,20-,21+,25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.404 g/mol  logS: -5.34813  SlogP: 3.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23609  Sterimol/B1: 2.47524  Sterimol/B2: 3.8816  Sterimol/B3: 5.48374
  Sterimol/B4: 7.55021  Sterimol/L: 16.1438 
 
 Surface and Volume Properties
  Accessible surface: 581.322  Positive charged surface: 302.567  Negative charged surface: 278.755  Volume: 357.875
  Hydrophobic surface: 467.989  Hydrophilic surface: 113.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00883027
CHEMDIV-ZINC02503356