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MMsINC code: MMs03921382

Type: Ionized
Formula: C₉H₆O₆-2

SMILES:

Oc1c(C(=O)[O-])c(ccc1O)CC(=O)[O-]

InChI:

InChI=1/C9H8O6/c10-5-2-1-4(3-6(11)12)7(8(5)13)9(14)15/h1-2,10,13H,3H2,(H,11,12)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4466 kcal/mol

Physical Properties
Molecular Weight: 210.141 g/mol	logS: -1.18215	SlogP: -2.24633	Reactive groups: 0

Topological Properties
Globularity: 0.0754385	Sterimol/B1: 2.41297	Sterimol/B2: 2.8851	Sterimol/B3: 3.96485
Sterimol/B4: 6.38254	Sterimol/L: 11.2108

Surface and Volume Properties
Accessible surface: 353.752	Positive charged surface: 153.108	Negative charged surface: 200.643	Volume: 166.375
Hydrophobic surface: 127.611	Hydrophilic surface: 226.141

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

search links for this molecule:

Parent related molecule:

MMs03921381
SIAL-ZINC04543153