MMsINC Database Search


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

MMsINC code: MMs00671842

Type: Neutral
Formula: C₁₇H₁₀ClF₃O₃

SMILES:

Clc1ccccc1COc1cc2OC(=O)C=C(c2cc1)C(F)(F)F

InChI:

InChI=1/C17H10ClF3O3/c18-14-4-2-1-3-10(14)9-23-11-5-6-12-13(17(19,20)21)8-16(22)24-15(12)7-11/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1948 kcal/mol

Physical Properties
Molecular Weight: 354.711 g/mol	logS: -6.41615	SlogP: 5.47	Reactive groups: 0

Topological Properties
Globularity: 0.00725093	Sterimol/B1: 2.63592	Sterimol/B2: 2.64019	Sterimol/B3: 3.42292
Sterimol/B4: 6.39872	Sterimol/L: 16.4922

Surface and Volume Properties
Accessible surface: 537.441	Positive charged surface: 202.06	Negative charged surface: 335.381	Volume: 281.5
Hydrophobic surface: 372.198	Hydrophilic surface: 165.243

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.