MMsINC Database Search


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

MMsINC code: MMs02091110

Type: Neutral
Formula: C₂₂H₂₂N₂O₆

SMILES:

o1cccc1CNC(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccc(OC)cc1

InChI:

InChI=1/C22H22N2O6/c1-4-29-22(27)17-13(2)24-19(18(17)14-7-9-15(28-3)10-8-14)20(25)21(26)23-12-16-6-5-11-30-16/h5-11,24H,4,12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1782 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -5.47706	SlogP: 3.53392	Reactive groups: 0

Topological Properties
Globularity: 0.0563085	Sterimol/B1: 2.1206	Sterimol/B2: 5.14304	Sterimol/B3: 5.39835
Sterimol/B4: 9.24515	Sterimol/L: 19.182

Surface and Volume Properties
Accessible surface: 710.79	Positive charged surface: 448.573	Negative charged surface: 262.217	Volume: 383.5
Hydrophobic surface: 540.169	Hydrophilic surface: 170.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.