MMsINC Database Search


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

MMsINC code: MMs03714376

Type: Neutral
Formula: C₁₁H₉ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCC)C(F)(F)F)=O)cc1

InChI:

InChI=1/C11H9ClF3NO3/c1-2-18-10(11(13,14)15)7-5-6(12)3-4-8(7)16-9(17)19-10/h3-5H,2H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3543 kcal/mol

Physical Properties
Molecular Weight: 295.644 g/mol	logS: -4.12928	SlogP: 4.3851	Reactive groups: 0

Topological Properties
Globularity: 0.280238	Sterimol/B1: 2.44411	Sterimol/B2: 4.99356	Sterimol/B3: 5.18141
Sterimol/B4: 6.0911	Sterimol/L: 10.8531

Surface and Volume Properties
Accessible surface: 443.016	Positive charged surface: 177.784	Negative charged surface: 265.232	Volume: 221.125
Hydrophobic surface: 247.705	Hydrophilic surface: 195.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.