MMsINC Database Search


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MMsINC code: MMs01898526

Type: Neutral
Formula: C₁₈H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1N\C(=C\C(=O)c1ccc(OC)cc1)\C

InChI:

InChI=1/C18H16F3NO2/c1-12(11-17(23)13-7-9-14(24-2)10-8-13)22-16-6-4-3-5-15(16)18(19,20)21/h3-11,22H,1-2H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.283 kcal/mol

Physical Properties
Molecular Weight: 335.325 g/mol	logS: -4.96625	SlogP: 5.2241	Reactive groups: 1

Topological Properties
Globularity: 0.0665922	Sterimol/B1: 2.2491	Sterimol/B2: 2.66757	Sterimol/B3: 5.17859
Sterimol/B4: 7.00958	Sterimol/L: 17.1634

Surface and Volume Properties
Accessible surface: 558.005	Positive charged surface: 297.945	Negative charged surface: 260.059	Volume: 298.875
Hydrophobic surface: 437.864	Hydrophilic surface: 120.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01898527
IBS-ZINC04817414