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CHEMDIV-ZINC02503356

 MMsINC code: MMs00883027
Type: Ionized
Formula: C25H15FNO4-
SMILES:   Fc1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C(=O)[O-])C2=O)cc
1
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)/p-1/t19-,20-,21+,25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.396 g/mol  logS: -5.60858  SlogP: 2.1264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222811  Sterimol/B1: 2.73647  Sterimol/B2: 3.02708  Sterimol/B3: 6.84178
  Sterimol/B4: 7.30701  Sterimol/L: 16.413 
 
 Surface and Volume Properties
  Accessible surface: 590.867  Positive charged surface: 282.831  Negative charged surface: 308.035  Volume: 361
  Hydrophobic surface: 488.077  Hydrophilic surface: 102.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00883026
CHEMDIV-ZINC02503356