MMsINC Database Search


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MMsINC code: MMs00003055

Type: Ionized
Formula: C₉H₇NO₄-2

SMILES:

O=C([O-])c1ccccc1NCC(=O)[O-]

InChI:

InChI=1/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0327 kcal/mol

Physical Properties
Molecular Weight: 193.158 g/mol	logS: -1.66748	SlogP: -1.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0127614	Sterimol/B1: 2.37328	Sterimol/B2: 2.37381	Sterimol/B3: 3.50166
Sterimol/B4: 5.86044	Sterimol/L: 11.8786

Surface and Volume Properties
Accessible surface: 364.983	Positive charged surface: 163.618	Negative charged surface: 201.365	Volume: 168.625
Hydrophobic surface: 190.064	Hydrophilic surface: 174.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00003054
ACROSORGANICS-ZINC00050907