MMsINC Database Search


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

MMsINC code: MMs00079708

Type: Neutral
Formula: C₁₅H₁₃ClFNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1C

InChI:

InChI=1/C15H13ClFNO2/c1-10-8-13(6-7-14(10)16)20-9-15(19)18-12-4-2-11(17)3-5-12/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1655 kcal/mol

Physical Properties
Molecular Weight: 293.725 g/mol	logS: -4.62143	SlogP: 3.80502	Reactive groups: 0

Topological Properties
Globularity: 0.0138688	Sterimol/B1: 2.44627	Sterimol/B2: 2.54595	Sterimol/B3: 2.96016
Sterimol/B4: 5.82582	Sterimol/L: 17.6682

Surface and Volume Properties
Accessible surface: 522.795	Positive charged surface: 260.71	Negative charged surface: 262.085	Volume: 260.75
Hydrophobic surface: 469.531	Hydrophilic surface: 53.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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.