MMsINC Database Search


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

MMsINC code: MMs01317690

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₂O₄

SMILES:

Clc1cc(cnc1NC(=O)COC(=O)COc1ccccc1)C(F)(F)F

InChI:

InChI=1/C16H12ClF3N2O4/c17-12-6-10(16(18,19)20)7-21-15(12)22-13(23)8-26-14(24)9-25-11-4-2-1-3-5-11/h1-7H,8-9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5748 kcal/mol

Physical Properties
Molecular Weight: 388.729 g/mol	logS: -4.68382	SlogP: 3.626	Reactive groups: 1

Topological Properties
Globularity: 0.0049815	Sterimol/B1: 2.37428	Sterimol/B2: 2.81604	Sterimol/B3: 3.26603
Sterimol/B4: 6.24533	Sterimol/L: 20.532

Surface and Volume Properties
Accessible surface: 620.913	Positive charged surface: 288.518	Negative charged surface: 332.395	Volume: 308
Hydrophobic surface: 407.685	Hydrophilic surface: 213.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.