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MMsINC code: MMs03147294

Type: Tautomer
Formula: C₂₀H₁₄O₈

SMILES:

Oc1c2c(cc(CC(O)=O)c1C(=O)CC(=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/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.938 kcal/mol

Physical Properties
Molecular Weight: 382.324 g/mol	logS: -3.71751	SlogP: 1.66207	Reactive groups: 1

Topological Properties
Globularity: 0.0272062	Sterimol/B1: 2.23368	Sterimol/B2: 2.56583	Sterimol/B3: 3.67047
Sterimol/B4: 8.838	Sterimol/L: 16.0091

Surface and Volume Properties
Accessible surface: 575.04	Positive charged surface: 336.909	Negative charged surface: 238.132	Volume: 321
Hydrophobic surface: 314.203	Hydrophilic surface: 260.837

Pharmacophoric Properties
Hydrogen bond donors: 4	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