MMsINC Database Search


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MMsINC code: MMs01427513

Type: Neutral
Formula: C₁₇H₁₇F₂NO₂

SMILES:

FC(F)Oc1ccc(NC(=O)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C17H17F2NO2/c1-12(13-5-3-2-4-6-13)11-16(21)20-14-7-9-15(10-8-14)22-17(18)19/h2-10,12,17H,11H2,1H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1656 kcal/mol

Physical Properties
Molecular Weight: 305.324 g/mol	logS: -3.94773	SlogP: 4.8402	Reactive groups: 0

Topological Properties
Globularity: 0.0420282	Sterimol/B1: 1.98451	Sterimol/B2: 3.42393	Sterimol/B3: 4.43784
Sterimol/B4: 4.75169	Sterimol/L: 18.6117

Surface and Volume Properties
Accessible surface: 550.258	Positive charged surface: 308.752	Negative charged surface: 241.506	Volume: 283.125
Hydrophobic surface: 410.71	Hydrophilic surface: 139.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.