MMsINC Database Search


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MMsINC code: MMs00732587

Type: Neutral
Formula: C₂₃H₁₆FNO₃

SMILES:

Fc1cc(ccc1)/C(=C\c1ccc(OCc2ccc(cc2)C(O)=O)cc1)/C#N

InChI:

InChI=1/C23H16FNO3/c24-21-3-1-2-19(13-21)20(14-25)12-16-6-10-22(11-7-16)28-15-17-4-8-18(9-5-17)23(26)27/h1-13H,15H2,(H,26,27)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.262 kcal/mol

Physical Properties
Molecular Weight: 373.383 g/mol	logS: -6.10178	SlogP: 5.43348	Reactive groups: 0

Topological Properties
Globularity: 0.0321224	Sterimol/B1: 2.85373	Sterimol/B2: 3.69379	Sterimol/B3: 4.18639
Sterimol/B4: 4.89642	Sterimol/L: 22.3509

Surface and Volume Properties
Accessible surface: 661.588	Positive charged surface: 337.767	Negative charged surface: 323.822	Volume: 349.5
Hydrophobic surface: 499.67	Hydrophilic surface: 161.918

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

MMs00732588
CHEMBRIDGE-ZINC02878078