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MMsINC code: MMs00821900

Type: Neutral
Formula: C₁₂H₁₄O₆

SMILES:

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

InChI:

InChI=1/C12H14O6/c1-17-9-4-3-7(5-10(9)18-2)8(12(15)16)6-11(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9046 kcal/mol

Physical Properties
Molecular Weight: 254.238 g/mol	logS: -1.26883	SlogP: 1.3467	Reactive groups: 0

Topological Properties
Globularity: 0.121288	Sterimol/B1: 2.01483	Sterimol/B2: 3.38518	Sterimol/B3: 4.24444
Sterimol/B4: 7.46127	Sterimol/L: 13.8226

Surface and Volume Properties
Accessible surface: 465.148	Positive charged surface: 341.647	Negative charged surface: 123.501	Volume: 225.125
Hydrophobic surface: 284.422	Hydrophilic surface: 180.726

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00821901
CHEMBRIDGE-ZINC04989609