MMsINC Database Search


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

MMsINC code: MMs00621224

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C17H16N2O6/c1-3-25-17(21)12-5-4-6-13(9-12)18-16(20)11-7-8-15(24-2)14(10-11)19(22)23/h4-10H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.111 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.90442	SlogP: 3.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0193036	Sterimol/B1: 2.91461	Sterimol/B2: 3.40528	Sterimol/B3: 4.38262
Sterimol/B4: 6.47401	Sterimol/L: 19.6009

Surface and Volume Properties
Accessible surface: 602.355	Positive charged surface: 355.927	Negative charged surface: 246.427	Volume: 305.25
Hydrophobic surface: 422.943	Hydrophilic surface: 179.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.