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ASINEX-ZINC00629793

 MMsINC code: MMs00143272
Type: Ionized
Formula: C25H16NO4-
SMILES:   O=C1N(c2ccccc2C(=O)[O-])C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C25H17NO4/c27-23-21-19-13-7-1-2-8-14(13)20(16-10-4-3-9-15(16)19)22(21)24(28)26(23)18-12-6-5-11-17(18)25(29)30/h1-12,19-22H,(H,29,30)/p-1/t19-,20+,21-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.406 g/mol  logS: -5.4126  SlogP: 2.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150492  Sterimol/B1: 2.4378  Sterimol/B2: 4.15988  Sterimol/B3: 4.47483
  Sterimol/B4: 9.09693  Sterimol/L: 14.5792 
 
 Surface and Volume Properties
  Accessible surface: 607.714  Positive charged surface: 297.392  Negative charged surface: 310.322  Volume: 359.875
  Hydrophobic surface: 481.431  Hydrophilic surface: 126.283
 
 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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MMs00143271
ASINEX-ZINC00629793