MMsINC Database Search


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MMsINC code: MMs00156733

Type: Neutral
Formula: C₂₃H₁₈F₃NO₂

SMILES:

FC(F)(F)C(O)(CC(=O)c1ccccc1)c1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C23H18F3NO2/c1-27-19-10-6-5-9-17(19)18-13-16(11-12-20(18)27)22(29,23(24,25)26)14-21(28)15-7-3-2-4-8-15/h2-13,29H,14H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.179 kcal/mol

Physical Properties
Molecular Weight: 397.396 g/mol	logS: -6.25065	SlogP: 6.445	Reactive groups: 0

Topological Properties
Globularity: 0.12065	Sterimol/B1: 2.14734	Sterimol/B2: 2.44804	Sterimol/B3: 5.74141
Sterimol/B4: 8.17549	Sterimol/L: 17.2414

Surface and Volume Properties
Accessible surface: 611.354	Positive charged surface: 303.009	Negative charged surface: 297.557	Volume: 352.5
Hydrophobic surface: 484.262	Hydrophilic surface: 127.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.