MMsINC Database Search


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

MMsINC code: MMs01492052

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O1c2cc(ccc2OC1)C(=O)N\N=C\c1cccc(OCC)c1O

InChI:

InChI=1/C17H16N2O5/c1-2-22-14-5-3-4-12(16(14)20)9-18-19-17(21)11-6-7-13-15(8-11)24-10-23-13/h3-9,20H,2,10H2,1H3,(H,19,21)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.673 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.50889	SlogP: 2.2835	Reactive groups: 0

Topological Properties
Globularity: 0.00579025	Sterimol/B1: 1.99166	Sterimol/B2: 2.38736	Sterimol/B3: 2.76244
Sterimol/B4: 7.7862	Sterimol/L: 19.593

Surface and Volume Properties
Accessible surface: 591.043	Positive charged surface: 392.273	Negative charged surface: 198.77	Volume: 300.625
Hydrophobic surface: 404.074	Hydrophilic surface: 186.969

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.