MMsINC Database Search


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

MMsINC code: MMs00531138

Type: Ionized
Formula: C₁₁H₆F₆NO₃-

SMILES:

FC(F)(F)C(C(=O)Nc1ccccc1C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C11H7F6NO3/c12-10(13,14)7(11(15,16)17)8(19)18-6-4-2-1-3-5(6)9(20)21/h1-4,7H,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.5981 kcal/mol

Physical Properties
Molecular Weight: 314.161 g/mol	logS: -3.73928	SlogP: 2.5692	Reactive groups: 1

Topological Properties
Globularity: 0.0776533	Sterimol/B1: 3.34632	Sterimol/B2: 3.54347	Sterimol/B3: 3.71188
Sterimol/B4: 5.77279	Sterimol/L: 12.7235

Surface and Volume Properties
Accessible surface: 430.097	Positive charged surface: 123.45	Negative charged surface: 306.647	Volume: 213
Hydrophobic surface: 164.057	Hydrophilic surface: 266.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00531137
CHEMBLOCK-ZINC02317717