MMsINC Database Search


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

MMsINC code: MMs01907790

Type: Neutral
Formula: C₂₁H₁₉ClFNO₃

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCCC)C(=O)C=1O)c1ccc(F)cc1

InChI:

InChI=1/C21H19ClFNO3/c1-2-3-12-24-18(13-6-10-16(23)11-7-13)17(20(26)21(24)27)19(25)14-4-8-15(22)9-5-14/h4-11,18,26H,2-3,12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6817 kcal/mol

Physical Properties
Molecular Weight: 387.838 g/mol	logS: -5.93607	SlogP: 4.953	Reactive groups: 1

Topological Properties
Globularity: 0.160211	Sterimol/B1: 3.94333	Sterimol/B2: 5.03472	Sterimol/B3: 5.09536
Sterimol/B4: 6.10521	Sterimol/L: 16.9168

Surface and Volume Properties
Accessible surface: 616.448	Positive charged surface: 316.012	Negative charged surface: 300.436	Volume: 351.5
Hydrophobic surface: 488.03	Hydrophilic surface: 128.418

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

MMs01907791
IBS-ZINC04934541