MMsINC Database Search


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MMsINC code: MMs00480190

Type: Ionized
Formula: C₁₀H₇O₅-

SMILES:

Oc1cc(ccc1)C(=O)\C=C(/O)\C(=O)[O-]

InChI:

InChI=1/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11,13H,(H,14,15)/p-1/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6519 kcal/mol

Physical Properties
Molecular Weight: 207.161 g/mol	logS: -1.76403	SlogP: -0.2333	Reactive groups: 1

Topological Properties
Globularity: 0.023604	Sterimol/B1: 2.25485	Sterimol/B2: 2.54226	Sterimol/B3: 3.19212
Sterimol/B4: 5.44244	Sterimol/L: 13.3997

Surface and Volume Properties
Accessible surface: 388.564	Positive charged surface: 171.248	Negative charged surface: 217.316	Volume: 178.5
Hydrophobic surface: 179.278	Hydrophilic surface: 209.286

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00480187
AURORAFEINCHEMIE-ZINC06732169