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MMsINC code: MMs00582505

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

O(CC)C(=O)Nc1ccc(cc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C12H14N2O5/c1-2-19-12(18)14-9-5-3-8(4-6-9)11(17)13-7-10(15)16/h3-6H,2,7H2,1H3,(H,13,17)(H,14,18)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4298 kcal/mol

Physical Properties
Molecular Weight: 265.245 g/mol	logS: -2.39342	SlogP: -0.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0123532	Sterimol/B1: 2.46859	Sterimol/B2: 2.71734	Sterimol/B3: 4.02609
Sterimol/B4: 4.72613	Sterimol/L: 18.0713

Surface and Volume Properties
Accessible surface: 509.398	Positive charged surface: 298.439	Negative charged surface: 210.959	Volume: 239.25
Hydrophobic surface: 286.314	Hydrophilic surface: 223.084

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

MMs00582504
CHEMBLOCK-ZINC06668276