MMsINC Database Search


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

MMsINC code: MMs00483110

Type: Neutral
Formula: C₁₅H₂₀N₂O₆

SMILES:

O(C(C)(C)C)C(=O)N(C(Cc1ccc([N+](=O)[O-])cc1)C(O)=O)C

InChI:

InChI=1/C15H20N2O6/c1-15(2,3)23-14(20)16(4)12(13(18)19)9-10-5-7-11(8-6-10)17(21)22/h5-8,12H,9H2,1-4H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9634 kcal/mol

Physical Properties
Molecular Weight: 324.333 g/mol	logS: -3.33101	SlogP: 2.45737	Reactive groups: 0

Topological Properties
Globularity: 0.224831	Sterimol/B1: 2.1793	Sterimol/B2: 5.15194	Sterimol/B3: 6.27582
Sterimol/B4: 6.83956	Sterimol/L: 11.5067

Surface and Volume Properties
Accessible surface: 533.034	Positive charged surface: 307.127	Negative charged surface: 225.906	Volume: 296.5
Hydrophobic surface: 306.206	Hydrophilic surface: 226.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00483111
BACHEM-ZINC02391150