MMsINC Database Search


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MMsINC code: MMs01427511

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6683 kcal/mol

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

Topological Properties
Globularity: 0.0449789	Sterimol/B1: 1.98987	Sterimol/B2: 3.43534	Sterimol/B3: 4.83833
Sterimol/B4: 4.93848	Sterimol/L: 18.202

Surface and Volume Properties
Accessible surface: 550.47	Positive charged surface: 307.355	Negative charged surface: 243.115	Volume: 284
Hydrophobic surface: 408.324	Hydrophilic surface: 142.146

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.