MMsINC Database Search


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MMsINC code: MMs01460975

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

o1nc(C)c(COc2cc(ccc2)C(OC(C(=O)Nc2ccccc2)C)=O)c1C

InChI:

InChI=1/C22H22N2O5/c1-14-20(15(2)29-24-14)13-27-19-11-7-8-17(12-19)22(26)28-16(3)21(25)23-18-9-5-4-6-10-18/h4-12,16H,13H2,1-3H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.763 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.18166	SlogP: 4.32084	Reactive groups: 0

Topological Properties
Globularity: 0.0402499	Sterimol/B1: 2.29175	Sterimol/B2: 2.5177	Sterimol/B3: 6.28146
Sterimol/B4: 7.0406	Sterimol/L: 21.5337

Surface and Volume Properties
Accessible surface: 706.841	Positive charged surface: 395.334	Negative charged surface: 311.507	Volume: 374.625
Hydrophobic surface: 584.404	Hydrophilic surface: 122.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.