MMsINC Database Search


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MMsINC code: MMs01657918

Type: Neutral
Formula: C₂₀H₂₂FNO₆

SMILES:

Fc1cc(OC)ccc1C(OCC(=O)c1cc(n(CCC(OC)=O)c1C)C)=O

InChI:

InChI=1/C20H22FNO6/c1-12-9-16(13(2)22(12)8-7-19(24)27-4)18(23)11-28-20(25)15-6-5-14(26-3)10-17(15)21/h5-6,9-10H,7-8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.538 kcal/mol

Physical Properties
Molecular Weight: 391.395 g/mol	logS: -3.46532	SlogP: 3.12184	Reactive groups: 1

Topological Properties
Globularity: 0.017088	Sterimol/B1: 2.38783	Sterimol/B2: 3.31218	Sterimol/B3: 3.6811
Sterimol/B4: 7.22572	Sterimol/L: 23.1949

Surface and Volume Properties
Accessible surface: 680.345	Positive charged surface: 450.165	Negative charged surface: 230.18	Volume: 365.25
Hydrophobic surface: 557.069	Hydrophilic surface: 123.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.