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MMsINC code: MMs00913552

Type: Ionized
Formula: C₁₃H₁₃NO₅-2

SMILES:

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

InChI:

InChI=1/C13H15NO5/c1-8(12(16)17)5-6-11(15)14-10-4-2-3-9(7-10)13(18)19/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p-2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7513 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.24049	SlogP: -0.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0302918	Sterimol/B1: 2.45089	Sterimol/B2: 3.3253	Sterimol/B3: 4.37155
Sterimol/B4: 5.81496	Sterimol/L: 15.3345

Surface and Volume Properties
Accessible surface: 483.589	Positive charged surface: 243.29	Negative charged surface: 240.299	Volume: 239.5
Hydrophobic surface: 252.522	Hydrophilic surface: 231.067

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

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Parent related molecule:

MMs00913551
CHEMDIV-ZINC03646773