MMsINC Database Search


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MMsINC code: MMs00990788

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

o1c2cc(n(c2c2c1cccc2)CC(=O)Nc1cc(OC)c(OC)cc1)C(OC)=O

InChI:

InChI=1/C22H20N2O6/c1-27-17-9-8-13(10-18(17)28-2)23-20(25)12-24-15(22(26)29-3)11-19-21(24)14-6-4-5-7-16(14)30-19/h4-11H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.8 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -5.61476	SlogP: 4.0964	Reactive groups: 0

Topological Properties
Globularity: 0.114748	Sterimol/B1: 2.3352	Sterimol/B2: 2.66662	Sterimol/B3: 5.8157
Sterimol/B4: 10.5334	Sterimol/L: 16.3821

Surface and Volume Properties
Accessible surface: 681.93	Positive charged surface: 473.746	Negative charged surface: 208.185	Volume: 371.625
Hydrophobic surface: 583.145	Hydrophilic surface: 98.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.