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PUBCHEM-ZINC02875391

 MMsINC code: MMs02950283
Type: Ionized
Formula: C25H16FN2O2-
SMILES:   Fc1cc(ccc1)/C(=C/c1c2c(n(c1)Cc1cc(ccc1)C(=O)[O-])cccc2)/C#N
InChI:   InChI=1/C25H17FN2O2/c26-22-8-4-6-18(13-22)20(14-27)12-21-16-28(24-10-2-1-9-23(21)24)15-17-5-3-7-19(11-17)25(29)30/h1-13,16H,15H2,(H,29,30)/p-1/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.413 g/mol  logS: -6.49576  SlogP: 4.52278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808049  Sterimol/B1: 2.38982  Sterimol/B2: 2.823  Sterimol/B3: 6.21928
  Sterimol/B4: 8.50672  Sterimol/L: 19.401 
 
 Surface and Volume Properties
  Accessible surface: 669.563  Positive charged surface: 304.762  Negative charged surface: 359.312  Volume: 376.375
  Hydrophobic surface: 508.132  Hydrophilic surface: 161.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02950282
PUBCHEM-ZINC02875391