MMsINC Database Search


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MMsINC code: MMs01310719

Type: Neutral
Formula: C₂₀H₂₁F₂NO₆

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H21F2NO6/c1-26-16-8-12(9-17(27-2)20(16)28-3)4-7-19(25)29-11-18(24)23-15-6-5-13(21)10-14(15)22/h5-6,8-10H,4,7,11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.758 kcal/mol

Physical Properties
Molecular Weight: 409.385 g/mol	logS: -4.44753	SlogP: 3.10507	Reactive groups: 1

Topological Properties
Globularity: 0.0466511	Sterimol/B1: 2.33329	Sterimol/B2: 3.68176	Sterimol/B3: 4.7874
Sterimol/B4: 9.49765	Sterimol/L: 21.6016

Surface and Volume Properties
Accessible surface: 712.893	Positive charged surface: 496.199	Negative charged surface: 216.694	Volume: 364.625
Hydrophobic surface: 605.967	Hydrophilic surface: 106.926

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.