MMsINC Database Search


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

MMsINC code: MMs00387183

Type: Neutral
Formula: C₁₃H₁₀ClFN₂O₃

SMILES:

Clc1cc(NC(=O)CNC(=O)c2occc2)ccc1F

InChI:

InChI=1/C13H10ClFN2O3/c14-9-6-8(3-4-10(9)15)17-12(18)7-16-13(19)11-2-1-5-20-11/h1-6H,7H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7923 kcal/mol

Physical Properties
Molecular Weight: 296.685 g/mol	logS: -4.30828	SlogP: 2.4406	Reactive groups: 0

Topological Properties
Globularity: 0.015242	Sterimol/B1: 2.98827	Sterimol/B2: 3.06986	Sterimol/B3: 3.54725
Sterimol/B4: 4.58954	Sterimol/L: 17.5616

Surface and Volume Properties
Accessible surface: 513.87	Positive charged surface: 237.976	Negative charged surface: 275.894	Volume: 246.625
Hydrophobic surface: 404.077	Hydrophilic surface: 109.793

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.