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MMsINC code: MMs02236264

Type: Ionized
Formula: C₁₂H₇O₄-

SMILES:

O1C(=CC(=O)C=C1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H8O4/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5182 kcal/mol

Physical Properties
Molecular Weight: 215.184 g/mol	logS: -3.57873	SlogP: 0.2606	Reactive groups: 1

Topological Properties
Globularity: 0.029964	Sterimol/B1: 2.55056	Sterimol/B2: 2.59567	Sterimol/B3: 4.32645
Sterimol/B4: 4.99979	Sterimol/L: 12.8287

Surface and Volume Properties
Accessible surface: 405.66	Positive charged surface: 173.378	Negative charged surface: 232.282	Volume: 192.125
Hydrophobic surface: 264.964	Hydrophilic surface: 140.696

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

MMs02236263
NCID-ZINC01578124