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MMsINC code: MMs00835636

Type: Ionized
Formula: C₁₂H₁₁NO₅-2

SMILES:

O=C([O-])c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C12H13NO5/c14-10(2-1-3-11(15)16)13-9-6-4-8(5-7-9)12(17)18/h4-7H,1-3H2,(H,13,14)(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2383 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.03872	SlogP: -1.0912	Reactive groups: 0

Topological Properties
Globularity: 0.0102749	Sterimol/B1: 2.36786	Sterimol/B2: 2.3756	Sterimol/B3: 2.50733
Sterimol/B4: 5.10746	Sterimol/L: 17.2843

Surface and Volume Properties
Accessible surface: 469.347	Positive charged surface: 231.217	Negative charged surface: 238.13	Volume: 223.5
Hydrophobic surface: 236.854	Hydrophilic surface: 232.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00835635
CHEMDIV-ZINC00174725