MMsINC Database Search


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MMsINC code: MMs00055433

Type: Ionized
Formula: C₁₃H₈FO₂-

SMILES:

Fc1cc(ccc1)-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H9FO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(15)16/h1-8H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6883 kcal/mol

Physical Properties
Molecular Weight: 215.203 g/mol	logS: -4.33609	SlogP: 1.8562	Reactive groups: 0

Topological Properties
Globularity: 0.115819	Sterimol/B1: 2.4169	Sterimol/B2: 2.68611	Sterimol/B3: 4.0453
Sterimol/B4: 6.56206	Sterimol/L: 12.2439

Surface and Volume Properties
Accessible surface: 406.645	Positive charged surface: 177.291	Negative charged surface: 226.835	Volume: 198.5
Hydrophobic surface: 332.762	Hydrophilic surface: 73.883

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:

MMs00055432
APOLLO-ZINC02581025