MMsINC Database Search


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

MMsINC code: MMs02214413

Type: Neutral
Formula: C₉H₇ClF₃NO

SMILES:

Clc1ccc(cc1NC(=O)C)C(F)(F)F

InChI:

InChI=1/C9H7ClF3NO/c1-5(15)14-8-4-6(9(11,12)13)2-3-7(8)10/h2-4H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5518 kcal/mol

Physical Properties
Molecular Weight: 237.608 g/mol	logS: -3.38517	SlogP: 3.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0350914	Sterimol/B1: 2.54844	Sterimol/B2: 2.71818	Sterimol/B3: 3.5889
Sterimol/B4: 6.00302	Sterimol/L: 11.1956

Surface and Volume Properties
Accessible surface: 391.874	Positive charged surface: 139.616	Negative charged surface: 252.258	Volume: 181.125
Hydrophobic surface: 245.122	Hydrophilic surface: 146.752

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