MMsINC Database Search


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MMsINC code: MMs02325310

Type: Neutral
Formula: C₉H₉FO₂

SMILES:

FCCC(=O)c1ccc(O)cc1

InChI:

InChI=1/C9H9FO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5564 kcal/mol

Physical Properties
Molecular Weight: 168.167 g/mol	logS: -1.53345	SlogP: 1.9345	Reactive groups: 1

Topological Properties
Globularity: 0.024118	Sterimol/B1: 2.32808	Sterimol/B2: 2.49597	Sterimol/B3: 2.50915
Sterimol/B4: 5.14609	Sterimol/L: 12.0944

Surface and Volume Properties
Accessible surface: 352.637	Positive charged surface: 203.187	Negative charged surface: 149.45	Volume: 154.25
Hydrophobic surface: 232.663	Hydrophilic surface: 119.974

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.