MMsINC Database Search


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

MMsINC code: MMs01402814

Type: Neutral
Formula: C₁₉H₁₆N₂O₆

SMILES:

o1cccc1CN1C(=O)c2c(ccc(c2)C(OCC(=O)NCC=C)=O)C1=O

InChI:

InChI=1/C19H16N2O6/c1-2-7-20-16(22)11-27-19(25)12-5-6-14-15(9-12)18(24)21(17(14)23)10-13-4-3-8-26-13/h2-6,8-9H,1,7,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9645 kcal/mol

Physical Properties
Molecular Weight: 368.345 g/mol	logS: -4.50473	SlogP: 1.8012	Reactive groups: 0

Topological Properties
Globularity: 0.0335711	Sterimol/B1: 3.44689	Sterimol/B2: 4.027	Sterimol/B3: 4.09987
Sterimol/B4: 4.37342	Sterimol/L: 21.7268

Surface and Volume Properties
Accessible surface: 648.272	Positive charged surface: 358.899	Negative charged surface: 289.373	Volume: 331
Hydrophobic surface: 404.414	Hydrophilic surface: 243.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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.