MMsINC Database Search


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

MMsINC code: MMs00297664

Type: Neutral
Formula: C₁₈H₁₄N₂O₆

SMILES:

O=C1N(CCO)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(CCO)C1=O

InChI:

InChI=1/C18H14N2O6/c21-7-5-19-15(23)9-1-2-10-14-12(4-3-11(13(9)14)17(19)25)18(26)20(6-8-22)16(10)24/h1-4,21-22H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9891 kcal/mol

Physical Properties
Molecular Weight: 354.318 g/mol	logS: -3.95738	SlogP: 0.0164	Reactive groups: 0

Topological Properties
Globularity: 0.0599849	Sterimol/B1: 2.09854	Sterimol/B2: 2.44158	Sterimol/B3: 4.30715
Sterimol/B4: 7.31834	Sterimol/L: 16.1319

Surface and Volume Properties
Accessible surface: 528.277	Positive charged surface: 352.798	Negative charged surface: 164.409	Volume: 300.75
Hydrophobic surface: 336.034	Hydrophilic surface: 192.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.