MMsINC Database Search


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

MMsINC code: MMs00587629

Type: Neutral
Formula: C₁₆H₁₆N₂O₇

SMILES:

O=C1C(C(=O)C)C(N(CC(OCC)=O)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O7/c1-3-25-12(20)8-17-14(13(9(2)19)15(21)16(17)22)10-4-6-11(7-5-10)18(23)24/h4-7,13-14H,3,8H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2523 kcal/mol

Physical Properties
Molecular Weight: 348.311 g/mol	logS: -3.52601	SlogP: 0.911	Reactive groups: 1

Topological Properties
Globularity: 0.177882	Sterimol/B1: 3.20078	Sterimol/B2: 5.21625	Sterimol/B3: 5.31347
Sterimol/B4: 7.5387	Sterimol/L: 14.1924

Surface and Volume Properties
Accessible surface: 584.226	Positive charged surface: 300.274	Negative charged surface: 283.952	Volume: 303.375
Hydrophobic surface: 337.606	Hydrophilic surface: 246.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00587632
CHEMBRIDGE-ZINC00096103