MMsINC Database Search


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MMsINC code: MMs01509087

Type: Neutral
Formula: C₁₇H₁₇F₂NO₂

SMILES:

FC(F)Oc1cc(ccc1)C(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C17H17F2NO2/c1-11(2)14-8-3-4-9-15(14)20-16(21)12-6-5-7-13(10-12)22-17(18)19/h3-11,17H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1809 kcal/mol

Physical Properties
Molecular Weight: 305.324 g/mol	logS: -4.68003	SlogP: 5.0836	Reactive groups: 0

Topological Properties
Globularity: 0.0436187	Sterimol/B1: 2.43399	Sterimol/B2: 2.56752	Sterimol/B3: 4.78866
Sterimol/B4: 7.47929	Sterimol/L: 15.6792

Surface and Volume Properties
Accessible surface: 532.884	Positive charged surface: 287.465	Negative charged surface: 245.419	Volume: 283.25
Hydrophobic surface: 376.058	Hydrophilic surface: 156.826

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: no related molecules available.