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MMsINC code: MMs02468595

Type: Neutral
Formula: C₁₃H₁₄O₆

SMILES:

Oc1ccc(O)c(C(OC)=O)c1C(C(=O)C)C(=O)C

InChI:

InChI=1/C13H14O6/c1-6(14)10(7(2)15)11-8(16)4-5-9(17)12(11)13(18)19-3/h4-5,10,16-17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7875 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -1.62972	SlogP: 1.146	Reactive groups: 0

Topological Properties
Globularity: 0.25599	Sterimol/B1: 2.51434	Sterimol/B2: 5.50856	Sterimol/B3: 5.55276
Sterimol/B4: 5.83439	Sterimol/L: 11.0574

Surface and Volume Properties
Accessible surface: 462.725	Positive charged surface: 290.37	Negative charged surface: 172.355	Volume: 238.125
Hydrophobic surface: 312.243	Hydrophilic surface: 150.482

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02468596
NCID-ZINC05500591