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MMsINC code: MMs00115647

Type: Ionized
Formula: C₁₁H₇O₄-

SMILES:

O1\C(\c2c(cccc2)C1=O)=C(/C(=O)[O-])\C

InChI:

InChI=1/C11H8O4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5H,1H3,(H,12,13)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8554 kcal/mol

Physical Properties
Molecular Weight: 203.173 g/mol	logS: -3.05383	SlogP: 0.3379	Reactive groups: 0

Topological Properties
Globularity: 0.0301756	Sterimol/B1: 2.95498	Sterimol/B2: 2.9551	Sterimol/B3: 4.55062
Sterimol/B4: 4.57182	Sterimol/L: 11.2497

Surface and Volume Properties
Accessible surface: 378.299	Positive charged surface: 177.213	Negative charged surface: 201.085	Volume: 177.25
Hydrophobic surface: 235.535	Hydrophilic surface: 142.764

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:

MMs00115646
ASINEX-ZINC00309256