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MMsINC code: MMs01728629

Type: Ionized
Formula: C₁₂H₇O₄-

SMILES:

O1C=C(\C=C\C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C12H8O4/c13-11(14)6-5-8-7-16-10-4-2-1-3-9(10)12(8)15/h1-7H,(H,13,14)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3245 kcal/mol

Physical Properties
Molecular Weight: 215.184 g/mol	logS: -3.25349	SlogP: 0.4517	Reactive groups: 1

Topological Properties
Globularity: 0.0111561	Sterimol/B1: 2.38552	Sterimol/B2: 2.53759	Sterimol/B3: 3.04429
Sterimol/B4: 4.8128	Sterimol/L: 14.0892

Surface and Volume Properties
Accessible surface: 407.694	Positive charged surface: 178.773	Negative charged surface: 228.921	Volume: 191.5
Hydrophobic surface: 257.529	Hydrophilic surface: 150.165

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:

MMs01728628
IBS-ZINC00040518