MMsINC Database Search


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

MMsINC code: MMs01383153

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)Nc2ccccc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H16N2O7/c1-24-14-8-12(13(19(22)23)9-15(14)25-2)17(21)26-10-16(20)18-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.875 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.65403	SlogP: 2.4075	Reactive groups: 0

Topological Properties
Globularity: 0.0194616	Sterimol/B1: 2.37269	Sterimol/B2: 2.562	Sterimol/B3: 3.54045
Sterimol/B4: 8.71062	Sterimol/L: 18.9546

Surface and Volume Properties
Accessible surface: 616.793	Positive charged surface: 390.838	Negative charged surface: 225.955	Volume: 313.125
Hydrophobic surface: 455.644	Hydrophilic surface: 161.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.