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MMsINC code: MMs01985441

Type: Ionized
Formula: C₁₃H₁₂NO₆-3

SMILES:

O=C([O-])c1ccc(N(CCC(=O)[O-])CCC(=O)[O-])cc1

InChI:

InChI=1/C13H15NO6/c15-11(16)5-7-14(8-6-12(17)18)10-3-1-9(2-4-10)13(19)20/h1-4H,5-8H2,(H,15,16)(H,17,18)(H,19,20)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1286 kcal/mol

Physical Properties
Molecular Weight: 278.24 g/mol	logS: -1.81856	SlogP: -2.8635	Reactive groups: 0

Topological Properties
Globularity: 0.139563	Sterimol/B1: 2.27947	Sterimol/B2: 3.89866	Sterimol/B3: 5.37052
Sterimol/B4: 7.13004	Sterimol/L: 12.0196

Surface and Volume Properties
Accessible surface: 482.442	Positive charged surface: 215.062	Negative charged surface: 267.379	Volume: 246.375
Hydrophobic surface: 198.75	Hydrophilic surface: 283.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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

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Parent related molecule:

MMs01985440
IFLAB-ZINC01750813