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MMsINC code: MMs00834943

Type: Ionized
Formula: C₁₂H₁₁NO₅-2

SMILES:

O=C([O-])c1cc(NC(=O)CCCC(=O)[O-])ccc1

InChI:

InChI=1/C12H13NO5/c14-10(5-2-6-11(15)16)13-9-4-1-3-8(7-9)12(17)18/h1,3-4,7H,2,5-6H2,(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)=33.6206 kcal/mol

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

Topological Properties
Globularity: 0.0433438	Sterimol/B1: 2.51252	Sterimol/B2: 3.08989	Sterimol/B3: 3.81811
Sterimol/B4: 6.45167	Sterimol/L: 15.9679

Surface and Volume Properties
Accessible surface: 465.33	Positive charged surface: 221.87	Negative charged surface: 243.46	Volume: 222
Hydrophobic surface: 236.613	Hydrophilic surface: 228.717

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:

MMs00834942
CHEMDIV-ZINC00151536