MMsINC Database Search


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

MMsINC code: MMs02573172

Type: Neutral
Formula: C₂₁H₁₆ClFN₂O₃

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(=O)Nc2ccc(F)cc2)ccc1

InChI:

InChI=1/C21H16ClFN2O3/c22-15-2-1-3-18(12-15)24-20(26)13-28-19-10-4-14(5-11-19)21(27)25-17-8-6-16(23)7-9-17/h1-12H,13H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.072 kcal/mol

Physical Properties
Molecular Weight: 398.821 g/mol	logS: -6.43095	SlogP: 4.7489	Reactive groups: 0

Topological Properties
Globularity: 0.0125161	Sterimol/B1: 2.097	Sterimol/B2: 3.87387	Sterimol/B3: 4.19168
Sterimol/B4: 5.02419	Sterimol/L: 23.0803

Surface and Volume Properties
Accessible surface: 663.318	Positive charged surface: 322.689	Negative charged surface: 340.629	Volume: 353.375
Hydrophobic surface: 572.563	Hydrophilic surface: 90.755

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.