MMsINC Database Search


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

MMsINC code: MMs00621444

Type: Neutral
Formula: C₁₃H₁₈N₂O₆

SMILES:

O(C)c1cc(C(=O)NC(COC)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C13H18N2O6/c1-8(7-19-2)14-13(16)9-5-11(20-3)12(21-4)6-10(9)15(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5411 kcal/mol

Physical Properties
Molecular Weight: 298.295 g/mol	logS: -2.89185	SlogP: 1.3767	Reactive groups: 0

Topological Properties
Globularity: 0.118005	Sterimol/B1: 2.3284	Sterimol/B2: 5.43867	Sterimol/B3: 6.07634
Sterimol/B4: 6.14002	Sterimol/L: 15.3758

Surface and Volume Properties
Accessible surface: 541.193	Positive charged surface: 401.061	Negative charged surface: 140.132	Volume: 269.375
Hydrophobic surface: 404.202	Hydrophilic surface: 136.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.