MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01079708

Type: Neutral
Formula: C₁₈H₁₆ClF₃N₂O₄

SMILES:

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

InChI:

InChI=1/C18H16ClF3N2O4/c1-24(16(26)23-13-5-3-4-12(19)10-13)14-8-6-11(7-9-14)17(27,15(25)28-2)18(20,21)22/h3-10,27H,1-2H3,(H,23,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.697 kcal/mol

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

Topological Properties
Globularity: 0.0654573	Sterimol/B1: 1.99402	Sterimol/B2: 3.68092	Sterimol/B3: 4.12125
Sterimol/B4: 8.45966	Sterimol/L: 18.6833

Surface and Volume Properties
Accessible surface: 638.598	Positive charged surface: 331.485	Negative charged surface: 307.113	Volume: 339.875
Hydrophobic surface: 466.653	Hydrophilic surface: 171.945

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.