MMsINC Database Search


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MMsINC code: MMs02814086

Type: Neutral
Formula: C₁₈H₁₈F₃NO₂

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(OCCCC)=O)ccc1

InChI:

InChI=1/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8959 kcal/mol

Physical Properties
Molecular Weight: 337.341 g/mol	logS: -5.48768	SlogP: 5.7174	Reactive groups: 0

Topological Properties
Globularity: 0.0925141	Sterimol/B1: 3.69208	Sterimol/B2: 4.20449	Sterimol/B3: 4.6258
Sterimol/B4: 8.06913	Sterimol/L: 15.0951

Surface and Volume Properties
Accessible surface: 591.173	Positive charged surface: 331.304	Negative charged surface: 259.87	Volume: 306.25
Hydrophobic surface: 427.261	Hydrophilic surface: 163.912

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