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ACROSORGANICS-ZINC00409195

MMsINC code: MMs00007927

Type: Neutral
Formula: C₇H₄F₂O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8858 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.103 g/mol	logS: -1.94424	SlogP: 1.663	Reactive groups: 0

Topological Properties
Globularity: 2.23098e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0989	Sterimol/B3: 2.48796
Sterimol/B4: 5.34266	Sterimol/L: 9.84773

Surface and Volume Properties
Accessible surface: 298.185	Positive charged surface: 137.775	Negative charged surface: 160.411	Volume: 125.75
Hydrophobic surface: 204.949	Hydrophilic surface: 93.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00007928
ACROSORGANICS-ZINC00409195