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MMsINC code: MMs03455441

Type: Ionized
Formula: C₁₄H₁₄N₂O₆-2

SMILES:

O=C(NCCC(=O)[O-])c1ccc(cc1)C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C14H16N2O6/c17-11(18)5-7-15-13(21)9-1-2-10(4-3-9)14(22)16-8-6-12(19)20/h1-4H,5-8H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2441 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -1.95356	SlogP: -2.5738	Reactive groups: 0

Topological Properties
Globularity: 0.0140643	Sterimol/B1: 2.33264	Sterimol/B2: 2.38537	Sterimol/B3: 2.85708
Sterimol/B4: 7.11344	Sterimol/L: 18.8025

Surface and Volume Properties
Accessible surface: 555.478	Positive charged surface: 292.617	Negative charged surface: 262.861	Volume: 267.5
Hydrophobic surface: 269.535	Hydrophilic surface: 285.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03455440
PUBCHEM-ZINC05944674