MMsINC Database Search


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MMsINC code: MMs01213723

Type: Neutral
Formula: C₁₈H₁₉F₂NO₄

SMILES:

Fc1cc(F)ccc1OC(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C

InChI:

InChI=1/C18H19F2NO4/c1-9-15(10(2)21(4)16(9)18(23)24-5)17(22)11(3)25-14-7-6-12(19)8-13(14)20/h6-8,11H,1-5H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0234 kcal/mol

Physical Properties
Molecular Weight: 351.349 g/mol	logS: -3.79742	SlogP: 3.71614	Reactive groups: 0

Topological Properties
Globularity: 0.0776564	Sterimol/B1: 1.969	Sterimol/B2: 3.69066	Sterimol/B3: 4.67316
Sterimol/B4: 7.17516	Sterimol/L: 17.4577

Surface and Volume Properties
Accessible surface: 585.28	Positive charged surface: 352.268	Negative charged surface: 233.011	Volume: 318.875
Hydrophobic surface: 496.969	Hydrophilic surface: 88.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.