MMsINC Database Search


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MMsINC code: MMs01682723

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)CCOc2ccccc2OC)ccc1

InChI:

InChI=1/C17H16F3NO3/c1-23-14-7-2-3-8-15(14)24-10-9-16(22)21-13-6-4-5-12(11-13)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.357 kcal/mol

Physical Properties
Molecular Weight: 339.313 g/mol	logS: -4.42054	SlogP: 4.4331	Reactive groups: 0

Topological Properties
Globularity: 0.0185525	Sterimol/B1: 2.55869	Sterimol/B2: 2.69641	Sterimol/B3: 3.80106
Sterimol/B4: 7.14223	Sterimol/L: 18.1557

Surface and Volume Properties
Accessible surface: 591.675	Positive charged surface: 329.292	Negative charged surface: 262.384	Volume: 294.875
Hydrophobic surface: 433.025	Hydrophilic surface: 158.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.