MMsINC Database Search


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

MMsINC code: MMs01430096

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C17H16N2O6/c1-10(20)18-11-2-4-12(5-3-11)19-16(23)9-25-17(24)14-7-6-13(21)8-15(14)22/h2-8,21-22H,9H2,1H3,(H,18,20)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.985 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -3.24859	SlogP: 1.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0174482	Sterimol/B1: 2.71047	Sterimol/B2: 3.26265	Sterimol/B3: 3.77866
Sterimol/B4: 5.54063	Sterimol/L: 20.0842

Surface and Volume Properties
Accessible surface: 609.47	Positive charged surface: 376.677	Negative charged surface: 232.793	Volume: 306.75
Hydrophobic surface: 383.276	Hydrophilic surface: 226.194

Pharmacophoric Properties
Hydrogen bond donors: 4	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.