MMsINC Database Search


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

MMsINC code: MMs00635848

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

Oc1cc(NC(=O)c2ccc(NC(=O)CCC(O)=O)cc2)ccc1

InChI:

InChI=1/C17H16N2O5/c20-14-3-1-2-13(10-14)19-17(24)11-4-6-12(7-5-11)18-15(21)8-9-16(22)23/h1-7,10,20H,8-9H2,(H,18,21)(H,19,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3637 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -2.95469	SlogP: 2.4478	Reactive groups: 0

Topological Properties
Globularity: 0.0172405	Sterimol/B1: 2.20323	Sterimol/B2: 3.13034	Sterimol/B3: 3.71361
Sterimol/B4: 5.27193	Sterimol/L: 20.7757

Surface and Volume Properties
Accessible surface: 590.568	Positive charged surface: 350.021	Negative charged surface: 240.546	Volume: 294.875
Hydrophobic surface: 360.605	Hydrophilic surface: 229.963

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00635849
CHEMBRIDGE-ZINC00619703