MMsINC Database Search


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MMsINC code: MMs01051700

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

o1cccc1-c1onc(c1)COCC(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H22N2O6/c1-24-16-6-5-14(10-18(16)25-2)7-8-21-20(23)13-26-12-15-11-19(28-22-15)17-4-3-9-27-17/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.37 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -4.36568	SlogP: 3.09367	Reactive groups: 0

Topological Properties
Globularity: 0.0595625	Sterimol/B1: 2.43642	Sterimol/B2: 3.67642	Sterimol/B3: 7.09117
Sterimol/B4: 7.14844	Sterimol/L: 21.4595

Surface and Volume Properties
Accessible surface: 712.596	Positive charged surface: 484.503	Negative charged surface: 228.093	Volume: 362
Hydrophobic surface: 597.117	Hydrophilic surface: 115.479

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.