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MMsINC code: MMs03213990

Type: Neutral
Formula: C₁₄H₁₂O₈

SMILES:

O(C(=O)c1ccc(cc1C(O)=O)C(O)=O)CCOC(=O)C=C

InChI:

InChI=1/C14H12O8/c1-2-11(15)21-5-6-22-14(20)9-4-3-8(12(16)17)7-10(9)13(18)19/h2-4,7H,1,5-6H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0502 kcal/mol

Physical Properties
Molecular Weight: 308.242 g/mol	logS: -2.60981	SlogP: 0.969	Reactive groups: 0

Topological Properties
Globularity: 0.137526	Sterimol/B1: 2.5832	Sterimol/B2: 2.59487	Sterimol/B3: 5.25903
Sterimol/B4: 6.56512	Sterimol/L: 15.6316

Surface and Volume Properties
Accessible surface: 548.2	Positive charged surface: 318.479	Negative charged surface: 229.721	Volume: 262
Hydrophobic surface: 262.542	Hydrophilic surface: 285.658

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

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Ions/Tautomers related molecules

MMs03213991
PUBCHEM-ZINC05157554