MMsINC Database Search


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

MMsINC code: MMs03289917

Type: Neutral
Formula: C₂₂H₁₈N₂O₆

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4OC)C2=O)C(CC(OC)=O)C1=O

InChI:

InChI=1/C22H18N2O6/c1-28-18(25)8-13-12-7-17-19-14(9-24(17)21(26)15(12)10-30-22(13)27)20(29-2)11-5-3-4-6-16(11)23-19/h3-7,13H,8-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.198 kcal/mol

Physical Properties
Molecular Weight: 406.394 g/mol	logS: -4.18805	SlogP: 2.2392	Reactive groups: 1

Topological Properties
Globularity: 0.0258453	Sterimol/B1: 3.28459	Sterimol/B2: 3.28947	Sterimol/B3: 3.53537
Sterimol/B4: 8.13912	Sterimol/L: 17.5722

Surface and Volume Properties
Accessible surface: 644.967	Positive charged surface: 435.988	Negative charged surface: 203.598	Volume: 359
Hydrophobic surface: 471.06	Hydrophilic surface: 173.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.