MMsINC Database Search


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MMsINC code: MMs00042258

Type: Neutral
Formula: C₉H₅FO₃

SMILES:

Fc1cc2c(OC(=O)C=C2O)cc1

InChI:

InChI=1/C9H5FO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1745 kcal/mol

Physical Properties
Molecular Weight: 180.134 g/mol	logS: -2.74006	SlogP: 1.6436	Reactive groups: 0

Topological Properties
Globularity: 2.29966e-07	Sterimol/B1: 2.09721	Sterimol/B2: 2.09847	Sterimol/B3: 3.61076
Sterimol/B4: 4.39623	Sterimol/L: 10.0444

Surface and Volume Properties
Accessible surface: 329.357	Positive charged surface: 158.838	Negative charged surface: 170.519	Volume: 146.25
Hydrophobic surface: 220.369	Hydrophilic surface: 108.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.