MMsINC Database Search


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

MMsINC code: MMs01712602

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O₃

SMILES:

Clc1cc(F)c(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H16ClFN2O3/c20-13-6-7-17(15(21)9-13)23-18(24)11-26-19(25)8-5-12-10-22-16-4-2-1-3-14(12)16/h1-4,6-7,9-10,22H,5,8,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8142 kcal/mol

Physical Properties
Molecular Weight: 374.799 g/mol	logS: -5.0256	SlogP: 4.07487	Reactive groups: 1

Topological Properties
Globularity: 0.0539199	Sterimol/B1: 2.30561	Sterimol/B2: 2.71175	Sterimol/B3: 5.31387
Sterimol/B4: 6.34959	Sterimol/L: 20.4751

Surface and Volume Properties
Accessible surface: 642.54	Positive charged surface: 331.998	Negative charged surface: 305.572	Volume: 328.625
Hydrophobic surface: 508.694	Hydrophilic surface: 133.846

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.