MMsINC Database Search


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

MMsINC code: MMs00609301

Type: Neutral
Formula: C₁₂H₉ClFNO₂

SMILES:

Clc1cc(F)c(NC(=O)c2ccoc2C)cc1

InChI:

InChI=1/C12H9ClFNO2/c1-7-9(4-5-17-7)12(16)15-11-3-2-8(13)6-10(11)14/h2-6H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9241 kcal/mol

Physical Properties
Molecular Weight: 253.66 g/mol	logS: -4.29618	SlogP: 3.63282	Reactive groups: 0

Topological Properties
Globularity: 0.020865	Sterimol/B1: 2.02557	Sterimol/B2: 2.08036	Sterimol/B3: 2.88283
Sterimol/B4: 6.01209	Sterimol/L: 14.1043

Surface and Volume Properties
Accessible surface: 443.706	Positive charged surface: 182.06	Negative charged surface: 261.646	Volume: 216.875
Hydrophobic surface: 403.889	Hydrophilic surface: 39.817

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