MMsINC Database Search


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

MMsINC code: MMs00328785

Type: Ionized
Formula: C₁₀H₅FNO₃-

SMILES:

Fc1cc2c([nH]c(C(=O)[O-])c2C=O)cc1

InChI:

InChI=1/C10H6FNO3/c11-5-1-2-8-6(3-5)7(4-13)9(12-8)10(14)15/h1-4,12H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6633 kcal/mol

Physical Properties
Molecular Weight: 206.152 g/mol	logS: -2.35864	SlogP: 0.483	Reactive groups: 1

Topological Properties
Globularity: 0.0135544	Sterimol/B1: 2.4315	Sterimol/B2: 2.6011	Sterimol/B3: 3.43203
Sterimol/B4: 4.84609	Sterimol/L: 11.088

Surface and Volume Properties
Accessible surface: 362.213	Positive charged surface: 150.676	Negative charged surface: 206.001	Volume: 167.5
Hydrophobic surface: 197.987	Hydrophilic surface: 164.226

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:

MMs00328784
ASINEX-ZINC04384211