MMsINC Database Search


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

MMsINC code: MMs02151455

Type: Neutral
Formula: C₁₆H₁₄ClF₃N₂O₂

SMILES:

Clc1cc(cnc1COc1ccc(NC(=O)CC)cc1)C(F)(F)F

InChI:

InChI=1/C16H14ClF3N2O2/c1-2-15(23)22-11-3-5-12(6-4-11)24-9-14-13(17)7-10(8-21-14)16(18,19)20/h3-8H,2,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9307 kcal/mol

Physical Properties
Molecular Weight: 358.747 g/mol	logS: -4.3	SlogP: 5.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0312957	Sterimol/B1: 2.43003	Sterimol/B2: 3.24462	Sterimol/B3: 4.25191
Sterimol/B4: 5.08178	Sterimol/L: 19.7257

Surface and Volume Properties
Accessible surface: 587.297	Positive charged surface: 291.335	Negative charged surface: 295.961	Volume: 296.375
Hydrophobic surface: 398.338	Hydrophilic surface: 188.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.