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ACROSORGANICS-ZINC00156497

MMsINC code: MMs00005432

Type: Ionized
Formula: C₈H₄F₃O₂-

SMILES:

FC(F)(F)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5997 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 189.112 g/mol	logS: -2.67128	SlogP: 1.3804	Reactive groups: 0

Topological Properties
Globularity: 0.0541919	Sterimol/B1: 2.5023	Sterimol/B2: 2.60122	Sterimol/B3: 4.2806
Sterimol/B4: 4.58853	Sterimol/L: 8.94541

Surface and Volume Properties
Accessible surface: 319.071	Positive charged surface: 96.44	Negative charged surface: 222.631	Volume: 141.75
Hydrophobic surface: 155.491	Hydrophilic surface: 163.58

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

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Parent related molecule:

MMs00005431
ACROSORGANICS-ZINC00156497