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MMsINC code: MMs02817057

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

OC(=O)C(=O)\C=C(/O)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C12H10O5/c13-9(7-11(15)12(16)17)6-10(14)8-4-2-1-3-5-8/h1-7,13-14H,(H,16,17)/b9-7-,10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4742 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -2.04543	SlogP: 1.6811	Reactive groups: 1

Topological Properties
Globularity: 0.00232691	Sterimol/B1: 2.12752	Sterimol/B2: 2.36951	Sterimol/B3: 3.40704
Sterimol/B4: 4.70952	Sterimol/L: 15.6318

Surface and Volume Properties
Accessible surface: 435.931	Positive charged surface: 225.278	Negative charged surface: 210.653	Volume: 206.625
Hydrophobic surface: 249.672	Hydrophilic surface: 186.259

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02817060
PUBCHEM-ZINC01633211