MMsINC Database Search


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

MMsINC code: MMs01407603

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H18N2O5/c1-13-10-16(14(2)20(13)11-15-6-5-9-25-15)18(22)12-26-19-8-4-3-7-17(19)21(23)24/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.341 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.80822	SlogP: 4.18254	Reactive groups: 0

Topological Properties
Globularity: 0.0582049	Sterimol/B1: 2.2893	Sterimol/B2: 2.94628	Sterimol/B3: 4.94784
Sterimol/B4: 7.71292	Sterimol/L: 17.2464

Surface and Volume Properties
Accessible surface: 599.666	Positive charged surface: 304.583	Negative charged surface: 295.083	Volume: 328.75
Hydrophobic surface: 476.216	Hydrophilic surface: 123.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.