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MMsINC code: MMs02222613

Type: Neutral
Formula: C₁₃H₁₄O₆

SMILES:

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

InChI:

InChI=1/C13H14O6/c1-18-10-4-3-8(6-11(10)19-2)5-9(13(16)17)7-12(14)15/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2309 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -1.84821	SlogP: 1.6465	Reactive groups: 0

Topological Properties
Globularity: 0.0481333	Sterimol/B1: 2.35308	Sterimol/B2: 2.94106	Sterimol/B3: 3.15934
Sterimol/B4: 7.55317	Sterimol/L: 13.0951

Surface and Volume Properties
Accessible surface: 478.402	Positive charged surface: 332.746	Negative charged surface: 145.655	Volume: 236.5
Hydrophobic surface: 289.68	Hydrophilic surface: 188.722

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02222614
NCID-ZINC01560122