MMsINC Database Search


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

MMsINC code: MMs01585542

Type: Neutral
Formula: C₁₆H₁₃ClFNO₄

SMILES:

Clc1cc(O)c(cc1)C(OCC(=O)NCc1ccc(F)cc1)=O

InChI:

InChI=1/C16H13ClFNO4/c17-11-3-6-13(14(20)7-11)16(22)23-9-15(21)19-8-10-1-4-12(18)5-2-10/h1-7,20H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2766 kcal/mol

Physical Properties
Molecular Weight: 337.734 g/mol	logS: -4.3744	SlogP: 2.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0327031	Sterimol/B1: 2.47577	Sterimol/B2: 3.82231	Sterimol/B3: 4.59102
Sterimol/B4: 4.82021	Sterimol/L: 19.9481

Surface and Volume Properties
Accessible surface: 581.61	Positive charged surface: 297.024	Negative charged surface: 284.586	Volume: 289.625
Hydrophobic surface: 448.904	Hydrophilic surface: 132.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.