MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02240281

Type: Neutral
Formula: C₁₃H₁₆O₆

SMILES:

O(C)c1ccc(C(=O)C(C(O)C(O)=O)C)c(O)c1C

InChI:

InChI=1/C13H16O6/c1-6-9(19-3)5-4-8(10(6)14)11(15)7(2)12(16)13(17)18/h4-5,7,12,14,16H,1-3H3,(H,17,18)/t7-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.922 kcal/mol

Physical Properties
Molecular Weight: 268.265 g/mol	logS: -1.41568	SlogP: 0.97352	Reactive groups: 0

Topological Properties
Globularity: 0.0650844	Sterimol/B1: 2.52356	Sterimol/B2: 2.91169	Sterimol/B3: 3.73208
Sterimol/B4: 6.17578	Sterimol/L: 14.3168

Surface and Volume Properties
Accessible surface: 473.968	Positive charged surface: 316.393	Negative charged surface: 157.575	Volume: 245.25
Hydrophobic surface: 277.327	Hydrophilic surface: 196.641

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02240282
NCID-ZINC01583386