MMsINC Database Search


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

MMsINC code: MMs01480518

Type: Neutral
Formula: C₁₇H₁₅ClFNO₃

SMILES:

Clc1ccccc1C(OCC(=O)NC(C)c1ccc(F)cc1)=O

InChI:

InChI=1/C17H15ClFNO3/c1-11(12-6-8-13(19)9-7-12)20-16(21)10-23-17(22)14-4-2-3-5-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7452 kcal/mol

Physical Properties
Molecular Weight: 335.762 g/mol	logS: -5.06356	SlogP: 3.6088	Reactive groups: 0

Topological Properties
Globularity: 0.0392644	Sterimol/B1: 2.20218	Sterimol/B2: 2.50536	Sterimol/B3: 5.2321
Sterimol/B4: 6.52749	Sterimol/L: 18.4945

Surface and Volume Properties
Accessible surface: 584.582	Positive charged surface: 294.704	Negative charged surface: 289.877	Volume: 299.5
Hydrophobic surface: 495.138	Hydrophilic surface: 89.444

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.