MMsINC Database Search


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MMsINC code: MMs01254354

Type: Neutral
Formula: C₂₃H₁₆ClF₃N₂O₂

SMILES:

Clc1ccc(cc1)C(OC(=O)Cn1c2c(nc1C(F)(F)F)cccc2)c1ccccc1

InChI:

InChI=1/C23H16ClF3N2O2/c24-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)31-20(30)14-29-19-9-5-4-8-18(19)28-22(29)23(25,26)27/h1-13,21H,14H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8158 kcal/mol

Physical Properties
Molecular Weight: 444.84 g/mol	logS: -7.26522	SlogP: 6.7147	Reactive groups: 1

Topological Properties
Globularity: 0.125741	Sterimol/B1: 2.47319	Sterimol/B2: 3.59713	Sterimol/B3: 4.79031
Sterimol/B4: 9.8886	Sterimol/L: 16.4417

Surface and Volume Properties
Accessible surface: 668.778	Positive charged surface: 290.681	Negative charged surface: 378.096	Volume: 380.5
Hydrophobic surface: 544.501	Hydrophilic surface: 124.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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.