MMsINC Database Search


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

MMsINC code: MMs00571036

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H13NO6/c1-21-11-4-2-10(3-5-11)16(18)12-8-14-15(23-7-6-22-14)9-13(12)17(19)20/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.934 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -4.5479	SlogP: 2.6056	Reactive groups: 0

Topological Properties
Globularity: 0.118165	Sterimol/B1: 2.0598	Sterimol/B2: 3.6126	Sterimol/B3: 5.2581
Sterimol/B4: 7.00978	Sterimol/L: 15.2551

Surface and Volume Properties
Accessible surface: 518.768	Positive charged surface: 321.488	Negative charged surface: 197.28	Volume: 273.125
Hydrophobic surface: 395.987	Hydrophilic surface: 122.781

Pharmacophoric Properties
Hydrogen bond donors: 0	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.