MMsINC Database Search


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

MMsINC code: MMs01682486

Type: Ionized
Formula: C₁₃H₁₃NO₄-2

SMILES:

O=C([O-])CC\C(=N\c1ccccc1CC)\C(=O)[O-]

InChI:

InChI=1/C13H15NO4/c1-2-9-5-3-4-6-10(9)14-11(13(17)18)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H,17,18)/p-2/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5681 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.79263	SlogP: -0.39853	Reactive groups: 0

Topological Properties
Globularity: 0.104455	Sterimol/B1: 2.32094	Sterimol/B2: 2.36625	Sterimol/B3: 4.738
Sterimol/B4: 7.66384	Sterimol/L: 13.5098

Surface and Volume Properties
Accessible surface: 455.216	Positive charged surface: 232.025	Negative charged surface: 223.191	Volume: 232.875
Hydrophobic surface: 268.91	Hydrophilic surface: 186.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

Parent related molecule:

MMs01682485
ENAMINE-ZINC06598112