MMsINC Database Search


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MMsINC code: MMs01310725

Type: Neutral
Formula: C₂₀H₂₁F₂NO₆

SMILES:

Fc1cc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)ccc1F

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)23-13-5-6-14(21)15(22)10-13/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)=116.231 kcal/mol

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

Topological Properties
Globularity: 0.0460205	Sterimol/B1: 2.33586	Sterimol/B2: 3.69241	Sterimol/B3: 4.77387
Sterimol/B4: 9.49861	Sterimol/L: 21.655

Surface and Volume Properties
Accessible surface: 713.646	Positive charged surface: 494.819	Negative charged surface: 218.827	Volume: 362.375
Hydrophobic surface: 605.174	Hydrophilic surface: 108.472

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.