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MMsINC code: MMs03032526

Type: Ionized
Formula: C₁₄H₁₃N₂O₅-

SMILES:

O(CC(=O)[O-])c1ccc(cc1)\C=C/1\NC(=O)N(CC)C\1=O

InChI:

InChI=1/C14H14N2O5/c1-2-16-13(19)11(15-14(16)20)7-9-3-5-10(6-4-9)21-8-12(17)18/h3-7H,2,8H2,1H3,(H,15,20)(H,17,18)/p-1/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2319 kcal/mol

Physical Properties
Molecular Weight: 289.267 g/mol	logS: -3.00764	SlogP: -0.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0365356	Sterimol/B1: 2.4519	Sterimol/B2: 2.72483	Sterimol/B3: 4.1061
Sterimol/B4: 5.29401	Sterimol/L: 17.7889

Surface and Volume Properties
Accessible surface: 528.451	Positive charged surface: 296.29	Negative charged surface: 232.161	Volume: 258.875
Hydrophobic surface: 296.871	Hydrophilic surface: 231.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03032524
PUBCHEM-ZINC03644786