MMsINC Database Search


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MMsINC code: MMs01086973

Type: Neutral
Formula: C₁₉H₁₈ClF₃N₂O₄

SMILES:

Clc1cc(NC(=O)N(CC)c2ccc(cc2)C(O)(C(OC)=O)C(F)(F)F)ccc1

InChI:

InChI=1/C19H18ClF3N2O4/c1-3-25(17(27)24-14-6-4-5-13(20)11-14)15-9-7-12(8-10-15)18(28,16(26)29-2)19(21,22)23/h4-11,28H,3H2,1-2H3,(H,24,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.034 kcal/mol

Physical Properties
Molecular Weight: 430.81 g/mol	logS: -5.46974	SlogP: 5.0527	Reactive groups: 1

Topological Properties
Globularity: 0.0648144	Sterimol/B1: 2.48868	Sterimol/B2: 3.07713	Sterimol/B3: 4.41616
Sterimol/B4: 8.59124	Sterimol/L: 18.3131

Surface and Volume Properties
Accessible surface: 652.878	Positive charged surface: 332.88	Negative charged surface: 319.998	Volume: 358.125
Hydrophobic surface: 465.495	Hydrophilic surface: 187.383

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.