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ACROSORGANICS-ZINC00156027

MMsINC code: MMs00005351

Type: Ionized
Formula: C₈H₅F₂O₂-

SMILES:

Fc1cccc(F)c1CC(=O)[O-]

InChI:

InChI=1/C8H6F2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1283 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.122 g/mol	logS: -2.26616	SlogP: 0.25717	Reactive groups: 0

Topological Properties
Globularity: 0.103583	Sterimol/B1: 2.75572	Sterimol/B2: 3.52179	Sterimol/B3: 3.86312
Sterimol/B4: 3.87027	Sterimol/L: 10.712

Surface and Volume Properties
Accessible surface: 320.468	Positive charged surface: 130.427	Negative charged surface: 190.042	Volume: 138.375
Hydrophobic surface: 233.661	Hydrophilic surface: 86.807

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:

MMs00005350
ACROSORGANICS-ZINC00156027