MMsINC Database Search


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MMsINC code: MMs00273107

Type: Neutral
Formula: C₁₉H₁₆F₃NO₂

SMILES:

FC(F)(F)C(=O)c1c2c(n(c1)CCCOc1ccccc1)cccc2

InChI:

InChI=1/C19H16F3NO2/c20-19(21,22)18(24)16-13-23(17-10-5-4-9-15(16)17)11-6-12-25-14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9195 kcal/mol

Physical Properties
Molecular Weight: 347.336 g/mol	logS: -5.00318	SlogP: 5.5417	Reactive groups: 0

Topological Properties
Globularity: 0.0556067	Sterimol/B1: 3.54432	Sterimol/B2: 4.06892	Sterimol/B3: 5.12478
Sterimol/B4: 6.02593	Sterimol/L: 17.1221

Surface and Volume Properties
Accessible surface: 591.63	Positive charged surface: 274.461	Negative charged surface: 310.957	Volume: 307.625
Hydrophobic surface: 440.172	Hydrophilic surface: 151.458

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.