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MMsINC code: MMs02345468

Type: Neutral
Formula: C₁₃H₁₂O₆

SMILES:

O(C(=O)C)c1cc(ccc1OC(=O)C)\C=C\C(O)=O

InChI:

InChI=1/C13H12O6/c1-8(14)18-11-5-3-10(4-6-13(16)17)7-12(11)19-9(2)15/h3-7H,1-2H3,(H,16,17)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6433 kcal/mol

Physical Properties
Molecular Weight: 264.233 g/mol	logS: -2.56714	SlogP: 1.635	Reactive groups: 0

Topological Properties
Globularity: 0.0369408	Sterimol/B1: 2.52977	Sterimol/B2: 3.00769	Sterimol/B3: 3.646
Sterimol/B4: 7.9286	Sterimol/L: 14.8647

Surface and Volume Properties
Accessible surface: 499.737	Positive charged surface: 260.427	Negative charged surface: 239.31	Volume: 235.875
Hydrophobic surface: 321.462	Hydrophilic surface: 178.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02345469
NCID-ZINC01720456