MMsINC Database Search


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

MMsINC code: MMs00169106

Type: Neutral
Formula: C₁₆H₁₁ClF₃NO₃

SMILES:

Clc1ccc(cc1NC(=O)C1Oc2c(OC1)cccc2)C(F)(F)F

InChI:

InChI=1/C16H11ClF3NO3/c17-10-6-5-9(16(18,19)20)7-11(10)21-15(22)14-8-23-12-3-1-2-4-13(12)24-14/h1-7,14H,8H2,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.214 kcal/mol

Physical Properties
Molecular Weight: 357.715 g/mol	logS: -5.42175	SlogP: 4.4488	Reactive groups: 0

Topological Properties
Globularity: 0.0152037	Sterimol/B1: 2.83414	Sterimol/B2: 3.06395	Sterimol/B3: 4.22982
Sterimol/B4: 5.80142	Sterimol/L: 16.3923

Surface and Volume Properties
Accessible surface: 550.962	Positive charged surface: 230.022	Negative charged surface: 320.94	Volume: 280.5
Hydrophobic surface: 393.871	Hydrophilic surface: 157.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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.