MMsINC Database Search


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

MMsINC code: MMs01416153

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

InChI=1/C19H18N2O6/c1-25-14-8-5-9-15(26-2)18(14)19(24)27-11-17(23)21-10-16(22)20-12-6-3-4-7-13(12)21/h3-9H,10-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.413 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -4.10874	SlogP: 1.8459	Reactive groups: 0

Topological Properties
Globularity: 0.109493	Sterimol/B1: 2.37693	Sterimol/B2: 3.64539	Sterimol/B3: 5.53028
Sterimol/B4: 9.23055	Sterimol/L: 16.8381

Surface and Volume Properties
Accessible surface: 631.183	Positive charged surface: 419.037	Negative charged surface: 212.146	Volume: 332.125
Hydrophobic surface: 480.014	Hydrophilic surface: 151.169

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.