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MMsINC code: MMs00731646

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-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.627 kcal/mol

Physical Properties
Molecular Weight: 396.421 g/mol	logS: -6.23531	SlogP: 5.85748	Reactive groups: 0

Topological Properties
Globularity: 0.159321	Sterimol/B1: 2.53475	Sterimol/B2: 4.69634	Sterimol/B3: 4.89297
Sterimol/B4: 9.71246	Sterimol/L: 16.2414

Surface and Volume Properties
Accessible surface: 635.95	Positive charged surface: 318.059	Negative charged surface: 312.684	Volume: 376
Hydrophobic surface: 456.631	Hydrophilic surface: 179.319

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

MMs00731647
CHEMBRIDGE-ZINC02875392