MMsINC Database Search


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

MMsINC code: MMs01716060

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H18N2O6/c1-12-6-7-14(9-16(12)20(23)24)18(22)26-11-17(21)19-10-13-4-3-5-15(8-13)25-2/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9787 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.70816	SlogP: 2.65142	Reactive groups: 0

Topological Properties
Globularity: 0.029645	Sterimol/B1: 2.91004	Sterimol/B2: 3.05538	Sterimol/B3: 4.69134
Sterimol/B4: 5.65024	Sterimol/L: 20.876

Surface and Volume Properties
Accessible surface: 642.317	Positive charged surface: 377.655	Negative charged surface: 264.662	Volume: 323.875
Hydrophobic surface: 462.471	Hydrophilic surface: 179.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.