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MMsINC code: MMs03807963

Type: Ionized
Formula: C₁₂H₁₁NO₅-2

SMILES:

O=C(NC(C(=O)[O-])c1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0385 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -1.80743	SlogP: -1.7806	Reactive groups: 0

Topological Properties
Globularity: 0.145771	Sterimol/B1: 2.22409	Sterimol/B2: 3.50648	Sterimol/B3: 4.21817
Sterimol/B4: 6.68858	Sterimol/L: 13.8644

Surface and Volume Properties
Accessible surface: 462.937	Positive charged surface: 227.384	Negative charged surface: 235.552	Volume: 222.875
Hydrophobic surface: 247.346	Hydrophilic surface: 215.591

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

Parent related molecule:

MMs03807962
PUBCHEM-ZINC06582049