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MMsINC code: MMs00841487

Type: Ionized
Formula: C₁₂H₁₁NO₅-2

SMILES:

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

InChI:

InChI=1/C12H13NO5/c14-10(5-6-11(15)16)13-9-3-1-8(2-4-9)7-12(17)18/h1-4H,5-7H2,(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)=32.1469 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -1.89842	SlogP: -1.55243	Reactive groups: 0

Topological Properties
Globularity: 0.0257447	Sterimol/B1: 2.34699	Sterimol/B2: 2.49472	Sterimol/B3: 3.76848
Sterimol/B4: 5.06731	Sterimol/L: 16.2659

Surface and Volume Properties
Accessible surface: 466.635	Positive charged surface: 231.991	Negative charged surface: 234.645	Volume: 222.5
Hydrophobic surface: 238.456	Hydrophilic surface: 228.179

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:

MMs00841486
CHEMDIV-ZINC00214837