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ACROSORGANICS-ZINC00409195

MMsINC code: MMs00007928

Type: Ionized
Formula: C₇H₃F₂O₂-

SMILES:

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

InChI:

InChI=1/C7H4F2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4422 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.095 g/mol	logS: -2.20469	SlogP: 0.3283	Reactive groups: 0

Topological Properties
Globularity: 0.00604962	Sterimol/B1: 2.14853	Sterimol/B2: 2.20106	Sterimol/B3: 2.44403
Sterimol/B4: 5.14646	Sterimol/L: 9.2973

Surface and Volume Properties
Accessible surface: 293.519	Positive charged surface: 105.982	Negative charged surface: 187.537	Volume: 120.75
Hydrophobic surface: 207.059	Hydrophilic surface: 86.46

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:

MMs00007927
ACROSORGANICS-ZINC00409195