MMsINC Database Search


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MMsINC code: MMs00347927

Type: Neutral
Formula: C₁₉H₁₉FO₄

SMILES:

Fc1ccccc1C1CC(=O)c2c(oc(C(OC(C)C)=O)c2C)C1

InChI:

InChI=1/C19H19FO4/c1-10(2)23-19(22)18-11(3)17-15(21)8-12(9-16(17)24-18)13-6-4-5-7-14(13)20/h4-7,10,12H,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0186 kcal/mol

Physical Properties
Molecular Weight: 330.355 g/mol	logS: -4.8556	SlogP: 4.20499	Reactive groups: 0

Topological Properties
Globularity: 0.0606476	Sterimol/B1: 2.17875	Sterimol/B2: 3.43351	Sterimol/B3: 4.24065
Sterimol/B4: 7.68064	Sterimol/L: 17.3373

Surface and Volume Properties
Accessible surface: 581.445	Positive charged surface: 344.931	Negative charged surface: 236.514	Volume: 309.625
Hydrophobic surface: 465.93	Hydrophilic surface: 115.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.