MMsINC Database Search


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

MMsINC code: MMs01435003

Type: Neutral
Formula: C₁₉H₂₁N₃O₈

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c(C)c([nH]c1C)C(OCC
)=O

InChI:

InChI=1/C19H21N3O8/c1-5-29-19(25)17-10(2)16(11(3)20-17)18(24)30-9-15(23)21-13-8-12(22(26)27)6-7-14(13)28-4/h6-8,20H,5,9H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.093 kcal/mol

Physical Properties
Molecular Weight: 419.39 g/mol	logS: -4.38259	SlogP: 2.52054	Reactive groups: 0

Topological Properties
Globularity: 0.052413	Sterimol/B1: 3.30539	Sterimol/B2: 5.28994	Sterimol/B3: 5.67051
Sterimol/B4: 6.18723	Sterimol/L: 20.9739

Surface and Volume Properties
Accessible surface: 723.945	Positive charged surface: 441.22	Negative charged surface: 282.726	Volume: 367.875
Hydrophobic surface: 471.093	Hydrophilic surface: 252.852

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.