MMsINC Database Search


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MMsINC code: MMs00003835

Type: Neutral
Formula: C₉H₆FNO₂

SMILES:

Fc1cc2cc([nH]c2cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1906 kcal/mol

Physical Properties
Molecular Weight: 179.15 g/mol	logS: -2.09208	SlogP: 2.0052	Reactive groups: 0

Topological Properties
Globularity: 1.05781e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09886	Sterimol/B3: 3.17389
Sterimol/B4: 4.72939	Sterimol/L: 11.7588

Surface and Volume Properties
Accessible surface: 344.751	Positive charged surface: 165.145	Negative charged surface: 173.794	Volume: 152.125
Hydrophobic surface: 216.615	Hydrophilic surface: 128.136

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00003836
ACROSORGANICS-ZINC00083028