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ALFAAESAR-ZINC02382363

MMsINC code: MMs00023011

Type: Ionized
Formula: C₈H₅F₂O₂-

SMILES:

Fc1c(F)c(ccc1C(=O)[O-])C

InChI:

InChI=1/C8H6F2O2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H,11,12)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0949 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.122 g/mol	logS: -2.36516	SlogP: 0.63672	Reactive groups: 0

Topological Properties
Globularity: 0.0219666	Sterimol/B1: 2.1916	Sterimol/B2: 2.50832	Sterimol/B3: 3.64183
Sterimol/B4: 3.90476	Sterimol/L: 10.2273

Surface and Volume Properties
Accessible surface: 325.776	Positive charged surface: 138.981	Negative charged surface: 186.794	Volume: 138.5
Hydrophobic surface: 236.231	Hydrophilic surface: 89.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00023010
ALFAAESAR-ZINC02382363