MMsINC Database Search


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

MMsINC code: MMs01319868

Type: Neutral
Formula: C₁₈H₁₅ClF₃NO₄

SMILES:

Clc1cc(C)c(OCC(OCC(=O)Nc2cc(ccc2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C18H15ClF3NO4/c1-11-7-13(19)5-6-15(11)26-10-17(25)27-9-16(24)23-14-4-2-3-12(8-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.896 kcal/mol

Physical Properties
Molecular Weight: 401.768 g/mol	logS: -5.79117	SlogP: 4.53942	Reactive groups: 1

Topological Properties
Globularity: 0.0143884	Sterimol/B1: 1.99094	Sterimol/B2: 2.71279	Sterimol/B3: 3.90332
Sterimol/B4: 6.78376	Sterimol/L: 21.6493

Surface and Volume Properties
Accessible surface: 647.53	Positive charged surface: 296.888	Negative charged surface: 350.642	Volume: 331.125
Hydrophobic surface: 451.742	Hydrophilic surface: 195.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.