MMsINC Database Search


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MMsINC code: MMs01759536

Type: Neutral
Formula: C₂₀H₁₈F₃NO₂

SMILES:

FC(F)(F)c1cc(-n2c3c(cc(OCC)cc3)c(C(=O)C)c2C)ccc1

InChI:

InChI=1/C20H18F3NO2/c1-4-26-16-8-9-18-17(11-16)19(13(3)25)12(2)24(18)15-7-5-6-14(10-15)20(21,22)23/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.029 kcal/mol

Physical Properties
Molecular Weight: 361.363 g/mol	logS: -5.45245	SlogP: 5.87052	Reactive groups: 0

Topological Properties
Globularity: 0.0856865	Sterimol/B1: 3.06944	Sterimol/B2: 3.98801	Sterimol/B3: 4.1527
Sterimol/B4: 8.2825	Sterimol/L: 16.0951

Surface and Volume Properties
Accessible surface: 603.798	Positive charged surface: 300.301	Negative charged surface: 298.637	Volume: 327.625
Hydrophobic surface: 434.404	Hydrophilic surface: 169.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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.