MMsINC Database Search


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

MMsINC code: MMs01330774

Type: Neutral
Formula: C₂₄H₁₈N₂O₆

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCc1cc2OCOc2cc1)=O

InChI:

InChI=1/C24H18N2O6/c27-23(25-12-15-7-8-21-22(10-15)32-14-31-21)13-30-24(28)17-11-19(20-6-3-9-29-20)26-18-5-2-1-4-16(17)18/h1-11H,12-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.371 kcal/mol

Physical Properties
Molecular Weight: 430.416 g/mol	logS: -6.21335	SlogP: 3.9631	Reactive groups: 0

Topological Properties
Globularity: 0.0225391	Sterimol/B1: 2.54899	Sterimol/B2: 3.56919	Sterimol/B3: 4.03919
Sterimol/B4: 11.0188	Sterimol/L: 20.6761

Surface and Volume Properties
Accessible surface: 726.256	Positive charged surface: 424.723	Negative charged surface: 295.997	Volume: 387.375
Hydrophobic surface: 558.448	Hydrophilic surface: 167.808

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.