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MMsINC code: MMs03147295

Type: Tautomer
Formula: C₂₀H₁₄O₈

SMILES:

Oc1c2c(cc(CC(O)=O)c1/C(/O)=C/C(=O)C)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-6,22-23,27H,7H2,1H3,(H,24,25)/b13-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=262.406 kcal/mol

Physical Properties
Molecular Weight: 382.324 g/mol	logS: -3.68414	SlogP: 1.98817	Reactive groups: 1

Topological Properties
Globularity: 0.0263003	Sterimol/B1: 2.21159	Sterimol/B2: 2.59386	Sterimol/B3: 3.63881
Sterimol/B4: 8.87866	Sterimol/L: 15.9055

Surface and Volume Properties
Accessible surface: 572.763	Positive charged surface: 327.436	Negative charged surface: 245.327	Volume: 318.875
Hydrophobic surface: 317.185	Hydrophilic surface: 255.578

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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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Parent related molecule:

MMs03147293
PUBCHEM-ZINC04654738