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MMsINC code: MMs02210726

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

OCCNC(=O)\C=C(\O)/Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H14N2O5/c15-6-5-13-10(16)7-11(17)14-9-4-2-1-3-8(9)12(18)19/h1-4,7,14-15,17H,5-6H2,(H,13,16)(H,18,19)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.26276 kcal/mol

Physical Properties
Molecular Weight: 265.245 g/mol	logS: -1.61708	SlogP: -1.0301	Reactive groups: 0

Topological Properties
Globularity: 0.0281387	Sterimol/B1: 2.93082	Sterimol/B2: 3.03449	Sterimol/B3: 4.27653
Sterimol/B4: 5.9955	Sterimol/L: 14.0059

Surface and Volume Properties
Accessible surface: 459.088	Positive charged surface: 276.134	Negative charged surface: 182.954	Volume: 233
Hydrophobic surface: 297.828	Hydrophilic surface: 161.26

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02210720
NANOSIN-ZINC04742192