MMsINC Database Search


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MMsINC code: MMs00370224

Type: Ionized
Formula: C₁₂H₆NO₆-3

SMILES:

O=C([O-])c1[nH]c2c(ccc(c2)C(=O)[O-])c1CC(=O)[O-]

InChI:

InChI=1/C12H9NO6/c14-9(15)4-7-6-2-1-5(11(16)17)3-8(6)13-10(7)12(18)19/h1-3,13H,4H2,(H,14,15)(H,16,17)(H,18,19)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8626 kcal/mol

Physical Properties
Molecular Weight: 260.181 g/mol	logS: -2.57872	SlogP: -2.81273	Reactive groups: 0

Topological Properties
Globularity: 0.0382403	Sterimol/B1: 2.51718	Sterimol/B2: 3.01687	Sterimol/B3: 3.71554
Sterimol/B4: 6.57925	Sterimol/L: 12.5895

Surface and Volume Properties
Accessible surface: 426.404	Positive charged surface: 152.6	Negative charged surface: 269.995	Volume: 208.125
Hydrophobic surface: 141.31	Hydrophilic surface: 285.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00370223
ASINEX-ZINC04770570