MMsINC Database Search


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

MMsINC code: MMs00798893

Type: Neutral
Formula: C₁₀H₈F₅NO

SMILES:

Fc1ccc(cc1NC(=O)C(F)(F)C(F)F)C

InChI:

InChI=1/C10H8F5NO/c1-5-2-3-6(11)7(4-5)16-9(17)10(14,15)8(12)13/h2-4,8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2906 kcal/mol

Physical Properties
Molecular Weight: 253.17 g/mol	logS: -3.58732	SlogP: 3.81282	Reactive groups: 1

Topological Properties
Globularity: 0.0475235	Sterimol/B1: 2.10416	Sterimol/B2: 3.13827	Sterimol/B3: 3.43311
Sterimol/B4: 6.66257	Sterimol/L: 12.6314

Surface and Volume Properties
Accessible surface: 411.167	Positive charged surface: 161.661	Negative charged surface: 249.506	Volume: 190.75
Hydrophobic surface: 241.076	Hydrophilic surface: 170.091

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.