MMsINC Database Search


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MMsINC code: MMs01976340

Type: Ionized
Formula: C₁₆H₁₂O₆-2

SMILES:

O(CC(=O)[O-])c1ccccc1-c1ccccc1OCC(=O)[O-]

InChI:

InChI=1/C16H14O6/c17-15(18)9-21-13-7-3-1-5-11(13)12-6-2-4-8-14(12)22-10-16(19)20/h1-8H,9-10H2,(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)=102.015 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -4.4246	SlogP: -0.389	Reactive groups: 0

Topological Properties
Globularity: 0.234778	Sterimol/B1: 2.09723	Sterimol/B2: 2.48927	Sterimol/B3: 5.73354
Sterimol/B4: 8.34723	Sterimol/L: 12.1545

Surface and Volume Properties
Accessible surface: 500.365	Positive charged surface: 242.488	Negative charged surface: 256.169	Volume: 269.25
Hydrophobic surface: 314.3	Hydrophilic surface: 186.065

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01976339
IFLAB-ZINC00151236