MMsINC Database Search


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

MMsINC code: MMs00140660

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O1c2cc(NC(=O)c3ccccc3NC(=O)COC)ccc2OC1

InChI:

InChI=1/C17H16N2O5/c1-22-9-16(20)19-13-5-3-2-4-12(13)17(21)18-11-6-7-14-15(8-11)24-10-23-14/h2-8H,9-10H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.755 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.6547	SlogP: 2.2525	Reactive groups: 0

Topological Properties
Globularity: 0.0203393	Sterimol/B1: 2.14396	Sterimol/B2: 2.85437	Sterimol/B3: 3.09721
Sterimol/B4: 10.4516	Sterimol/L: 15.2879

Surface and Volume Properties
Accessible surface: 585.607	Positive charged surface: 398.655	Negative charged surface: 186.953	Volume: 295.875
Hydrophobic surface: 454.513	Hydrophilic surface: 131.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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.