MMsINC Database Search


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MMsINC code: MMs03297884

Type: Neutral
Formula: C₁₆H₁₂F₅NO₂

SMILES:

Fc1c(NC(=O)CCc2ccc(OC)cc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C16H12F5NO2/c1-24-9-5-2-8(3-6-9)4-7-10(23)22-16-14(20)12(18)11(17)13(19)15(16)21/h2-3,5-6H,4,7H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3693 kcal/mol

Physical Properties
Molecular Weight: 345.267 g/mol	logS: -4.82354	SlogP: 3.96197	Reactive groups: 0

Topological Properties
Globularity: 0.0256147	Sterimol/B1: 2.68016	Sterimol/B2: 3.37945	Sterimol/B3: 3.57464
Sterimol/B4: 4.8425	Sterimol/L: 18.73

Surface and Volume Properties
Accessible surface: 554.813	Positive charged surface: 293.63	Negative charged surface: 261.183	Volume: 276.125
Hydrophobic surface: 501.015	Hydrophilic surface: 53.798

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.