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MMsINC code: MMs01951769

Type: Ionized
Formula: C₁₂H₇O₅-

SMILES:

O1C=C(\C=C\C(=O)[O-])C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C12H8O5/c13-8-2-3-9-10(5-8)17-6-7(12(9)16)1-4-11(14)15/h1-6,13H,(H,14,15)/p-1/b4-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3463 kcal/mol

Physical Properties
Molecular Weight: 231.183 g/mol	logS: -2.89154	SlogP: 0.1573	Reactive groups: 1

Topological Properties
Globularity: 0.00913337	Sterimol/B1: 2.36103	Sterimol/B2: 2.50705	Sterimol/B3: 2.97652
Sterimol/B4: 4.84629	Sterimol/L: 14.673

Surface and Volume Properties
Accessible surface: 414.376	Positive charged surface: 187.918	Negative charged surface: 226.458	Volume: 198.125
Hydrophobic surface: 218.933	Hydrophilic surface: 195.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01951768
IBS-ZINC05478326