MMsINC Database Search


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MMsINC code: MMs01079707

Type: Neutral
Formula: C₁₈H₁₆ClF₃N₂O₄

SMILES:

Clc1ccc(NC(=O)N(C)c2ccc(cc2)C(O)(C(OC)=O)C(F)(F)F)cc1

InChI:

InChI=1/C18H16ClF3N2O4/c1-24(16(26)23-13-7-5-12(19)6-8-13)14-9-3-11(4-10-14)17(27,15(25)28-2)18(20,21)22/h3-10,27H,1-2H3,(H,23,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.857 kcal/mol

Physical Properties
Molecular Weight: 416.783 g/mol	logS: -5.14253	SlogP: 4.6626	Reactive groups: 1

Topological Properties
Globularity: 0.0473163	Sterimol/B1: 1.97322	Sterimol/B2: 3.3785	Sterimol/B3: 3.84268
Sterimol/B4: 7.3495	Sterimol/L: 20.0267

Surface and Volume Properties
Accessible surface: 632.526	Positive charged surface: 327.653	Negative charged surface: 304.872	Volume: 338.5
Hydrophobic surface: 462.442	Hydrophilic surface: 170.084

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.