MMsINC Database Search


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MMsINC code: MMs00022848

Type: Ionized
Formula: C₈H₅F₂O₃-

SMILES:

Fc1c(cccc1F)C(O)C(=O)[O-]

InChI:

InChI=1/C8H6F2O3/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0887 kcal/mol

Physical Properties
Molecular Weight: 187.121 g/mol	logS: -2.00215	SlogP: -0.1564	Reactive groups: 0

Topological Properties
Globularity: 0.10804	Sterimol/B1: 2.50667	Sterimol/B2: 3.22491	Sterimol/B3: 3.65034
Sterimol/B4: 5.37289	Sterimol/L: 10.2622

Surface and Volume Properties
Accessible surface: 327.525	Positive charged surface: 129.046	Negative charged surface: 198.478	Volume: 145
Hydrophobic surface: 208.158	Hydrophilic surface: 119.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00022847
ALFAAESAR-ZINC02169774