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MMsINC code: MMs02486208

Type: Neutral
Formula: C₁₆H₈O₆

SMILES:

O=C1c2c(ccc(C(O)=O)c2C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C16H8O6/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10(15(19)20)12(11)16(21)22/h1-6H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6788 kcal/mol

Physical Properties
Molecular Weight: 296.234 g/mol	logS: -3.8238	SlogP: 1.8584	Reactive groups: 0

Topological Properties
Globularity: 0.0102495	Sterimol/B1: 2.77747	Sterimol/B2: 2.96183	Sterimol/B3: 4.50268
Sterimol/B4: 5.17597	Sterimol/L: 14.6204

Surface and Volume Properties
Accessible surface: 455.697	Positive charged surface: 230.983	Negative charged surface: 224.714	Volume: 244.125
Hydrophobic surface: 241.45	Hydrophilic surface: 214.247

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02486209
NCID-ZINC05699368