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PUBCHEM-ZINC02883496

 MMsINC code: MMs02953271
Type: Neutral
Formula: C23H16FNO3
SMILES:   Fc1cc(ccc1)COc1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C23H16FNO3/c24-21-3-1-2-17(13-21)15-28-22-10-4-16(5-11-22)12-20(14-25)18-6-8-19(9-7-18)23(26)27/h1-13H,15H2,(H,26,27)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.383 g/mol  logS: -6.10178  SlogP: 5.43348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329781  Sterimol/B1: 2.45573  Sterimol/B2: 3.48047  Sterimol/B3: 4.67082
  Sterimol/B4: 5.18369  Sterimol/L: 22.2262 
 
 Surface and Volume Properties
  Accessible surface: 662.701  Positive charged surface: 334.935  Negative charged surface: 327.766  Volume: 351
  Hydrophobic surface: 501.318  Hydrophilic surface: 161.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02953272
PUBCHEM-ZINC02883496