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PUBCHEM-ZINC02875391

 MMsINC code: MMs02950282
Type: Neutral
Formula: C25H17FN2O2
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)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.421 g/mol  logS: -6.23531  SlogP: 5.85748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096829  Sterimol/B1: 2.41534  Sterimol/B2: 3.71795  Sterimol/B3: 5.2634
  Sterimol/B4: 9.64822  Sterimol/L: 18.4261 
 
 Surface and Volume Properties
  Accessible surface: 663.173  Positive charged surface: 329.228  Negative charged surface: 328.169  Volume: 375.625
  Hydrophobic surface: 499.172  Hydrophilic surface: 164.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02950283
PUBCHEM-ZINC02875391