MMsINC Database Search


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MMsINC code: MMs01287011

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C17H16F3NO2/c1-23-15-8-2-12(3-9-15)10-11-21-16(22)13-4-6-14(7-5-13)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2374 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -4.46731	SlogP: 3.99797	Reactive groups: 0

Topological Properties
Globularity: 0.0373652	Sterimol/B1: 2.82093	Sterimol/B2: 3.36549	Sterimol/B3: 4.13541
Sterimol/B4: 4.52058	Sterimol/L: 19.7083

Surface and Volume Properties
Accessible surface: 574.675	Positive charged surface: 305.253	Negative charged surface: 269.422	Volume: 287.625
Hydrophobic surface: 416.983	Hydrophilic surface: 157.692

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.