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ASINEX-ZINC00849905

 MMsINC code: MMs00191884
Type: Ionized
Formula: C25H15FNO4-
SMILES:   Fc1ccccc1N1C(=O)C2C(C3c4c(cccc4)C2(c2c3cccc2)C(=O)[O-])C1=O
InChI:   InChI=1/C25H16FNO4/c26-17-11-5-6-12-18(17)27-22(28)20-19-13-7-1-3-9-15(13)25(24(30)31,21(20)23(27)29)16-10-4-2-8-14(16)19/h1-12,19-21H,(H,30,31)/p-1/t19-,20-,21-,25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.81 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: 0.236248  Sterimol/B1: 2.33241  Sterimol/B2: 3.36194  Sterimol/B3: 6.041
  Sterimol/B4: 9.05065  Sterimol/L: 14.4189 
 
 Surface and Volume Properties
  Accessible surface: 600.933  Positive charged surface: 286.063  Negative charged surface: 314.87  Volume: 363.375
  Hydrophobic surface: 491.227  Hydrophilic surface: 109.706
 
 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:


MMs00191883
ASINEX-ZINC00849905