MMsINC Database Search


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MMsINC code: MMs00290107

Type: Ionized
Formula: C₉H₅FNO₂-

SMILES:

Fc1c2[nH]c(cc2ccc1)C(=O)[O-]

InChI:

InChI=1/C9H6FNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4997 kcal/mol

Physical Properties
Molecular Weight: 178.142 g/mol	logS: -2.35253	SlogP: 0.6705	Reactive groups: 0

Topological Properties
Globularity: 1.32457e-08	Sterimol/B1: 2.09713	Sterimol/B2: 2.09741	Sterimol/B3: 3.31296
Sterimol/B4: 4.91004	Sterimol/L: 10.9185

Surface and Volume Properties
Accessible surface: 338.802	Positive charged surface: 138.605	Negative charged surface: 193.813	Volume: 148
Hydrophobic surface: 219.488	Hydrophilic surface: 119.314

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00290106
ASINEX-ZINC03748653