MMsINC Database Search


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MMsINC code: MMs00022852

Type: Ionized
Formula: C₈H₅F₂O₃-

SMILES:

Fc1cc(ccc1F)C(O)C(=O)[O-]

InChI:

InChI=1/C8H6F2O3/c9-5-2-1-4(3-6(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)=43.4763 kcal/mol

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

Topological Properties
Globularity: 0.0892662	Sterimol/B1: 2.46328	Sterimol/B2: 2.53425	Sterimol/B3: 3.50143
Sterimol/B4: 5.17183	Sterimol/L: 10.4732

Surface and Volume Properties
Accessible surface: 330.208	Positive charged surface: 132.893	Negative charged surface: 197.315	Volume: 144.625
Hydrophobic surface: 210.541	Hydrophilic surface: 119.667

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:

MMs00022851
ALFAAESAR-ZINC02169776