MMsINC Database Search


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MMsINC code: MMs03237065

Type: Neutral
Formula: C₂₁H₂₀F₃NO₂

SMILES:

FC(F)(F)C(CC(OCCC)=O)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H20F3NO2/c1-2-12-27-18(26)13-16(21(22,23)24)19-15-10-6-7-11-17(15)25-20(19)14-8-4-3-5-9-14/h3-11,16,25H,2,12-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0274 kcal/mol

Physical Properties
Molecular Weight: 375.39 g/mol	logS: -5.88161	SlogP: 6.244	Reactive groups: 1

Topological Properties
Globularity: 0.0700433	Sterimol/B1: 2.99335	Sterimol/B2: 4.67007	Sterimol/B3: 6.80604
Sterimol/B4: 7.03941	Sterimol/L: 15.9513

Surface and Volume Properties
Accessible surface: 626.77	Positive charged surface: 340.27	Negative charged surface: 282.763	Volume: 341.125
Hydrophobic surface: 483.438	Hydrophilic surface: 143.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.