MMsINC Database Search


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MMsINC code: MMs01524136

Type: Neutral
Formula: C₁₈H₁₃F₂NO₂

SMILES:

Fc1ccc(F)cc1NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C18H13F2NO2/c1-23-17-9-12-5-3-2-4-11(12)8-14(17)18(22)21-16-10-13(19)6-7-15(16)20/h2-10H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8179 kcal/mol

Physical Properties
Molecular Weight: 313.303 g/mol	logS: -5.87309	SlogP: 4.3789	Reactive groups: 0

Topological Properties
Globularity: 0.01594	Sterimol/B1: 2.3857	Sterimol/B2: 2.4051	Sterimol/B3: 3.00308
Sterimol/B4: 8.71892	Sterimol/L: 16.2385

Surface and Volume Properties
Accessible surface: 533.216	Positive charged surface: 291.796	Negative charged surface: 230.349	Volume: 279
Hydrophobic surface: 501.322	Hydrophilic surface: 31.894

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.