MMsINC Database Search


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MMsINC code: MMs02574822

Type: Neutral
Formula: C₂₂H₁₅FO₃

SMILES:

Fc1ccc(cc1)COC1=C(Oc2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C22H15FO3/c23-17-12-10-15(11-13-17)14-25-22-20(24)18-8-4-5-9-19(18)26-21(22)16-6-2-1-3-7-16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7709 kcal/mol

Physical Properties
Molecular Weight: 346.357 g/mol	logS: -6.69778	SlogP: 5.2528	Reactive groups: 1

Topological Properties
Globularity: 0.0446039	Sterimol/B1: 2.2785	Sterimol/B2: 3.1909	Sterimol/B3: 3.22703
Sterimol/B4: 9.29884	Sterimol/L: 16.4694

Surface and Volume Properties
Accessible surface: 576.304	Positive charged surface: 307.9	Negative charged surface: 268.403	Volume: 323.375
Hydrophobic surface: 536.661	Hydrophilic surface: 39.643

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.