MMsINC Database Search


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

MMsINC code: MMs01939332

Type: Neutral
Formula: C₁₇H₂₀N₂O₆

SMILES:

O1C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(CC)C2C)C(OC1(C)C)=O

InChI:

InChI=1/C17H20N2O6/c1-5-18-10(2)17(14(20)24-16(3,4)25-15(17)21)9-11-8-12(19(22)23)6-7-13(11)18/h6-8,10H,5,9H2,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.683 kcal/mol

Physical Properties
Molecular Weight: 348.355 g/mol	logS: -4.24741	SlogP: 2.18817	Reactive groups: 0

Topological Properties
Globularity: 0.153793	Sterimol/B1: 2.50084	Sterimol/B2: 3.06587	Sterimol/B3: 4.64752
Sterimol/B4: 8.9131	Sterimol/L: 15.0057

Surface and Volume Properties
Accessible surface: 528.981	Positive charged surface: 269.908	Negative charged surface: 259.073	Volume: 304.625
Hydrophobic surface: 296.813	Hydrophilic surface: 232.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.