MMsINC Database Search


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MMsINC code: MMs01470774

Type: Neutral
Formula: C₂₀H₂₂FNO₆

SMILES:

Fc1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.089 kcal/mol

Physical Properties
Molecular Weight: 391.395 g/mol	logS: -4.15255	SlogP: 2.96597	Reactive groups: 1

Topological Properties
Globularity: 0.0461284	Sterimol/B1: 2.3357	Sterimol/B2: 3.69194	Sterimol/B3: 4.77213
Sterimol/B4: 9.49972	Sterimol/L: 21.601

Surface and Volume Properties
Accessible surface: 708.611	Positive charged surface: 504.374	Negative charged surface: 204.238	Volume: 360.75
Hydrophobic surface: 599.931	Hydrophilic surface: 108.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.