MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00959367

Type: Neutral
Formula: C₂₂H₂₂N₂O₆

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C=C2C(=O)Nc1ccccc1C(OC)=O)CC

InChI:

InChI=1/C22H22N2O6/c1-5-24-12-16(14-10-18(28-2)19(29-3)11-15(14)21(24)26)20(25)23-17-9-7-6-8-13(17)22(27)30-4/h6-12H,5H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.029 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -4.63571	SlogP: 2.9457	Reactive groups: 0

Topological Properties
Globularity: 0.0487652	Sterimol/B1: 2.07273	Sterimol/B2: 2.53916	Sterimol/B3: 5.43202
Sterimol/B4: 11.0903	Sterimol/L: 17.6306

Surface and Volume Properties
Accessible surface: 676.087	Positive charged surface: 497.251	Negative charged surface: 178.836	Volume: 377.75
Hydrophobic surface: 558.823	Hydrophilic surface: 117.264

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.