MMsINC Database Search


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

MMsINC code: MMs02091917

Type: Neutral
Formula: C₁₂H₁₆O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccccc1

InChI:

InChI=1/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4809 kcal/mol

Physical Properties
Molecular Weight: 256.254 g/mol	logS: -0.79731	SlogP: -1.1347	Reactive groups: 0

Topological Properties
Globularity: 0.181064	Sterimol/B1: 3.52372	Sterimol/B2: 3.78556	Sterimol/B3: 4.07569
Sterimol/B4: 5.44003	Sterimol/L: 12.4649

Surface and Volume Properties
Accessible surface: 452.078	Positive charged surface: 320.287	Negative charged surface: 131.791	Volume: 226
Hydrophobic surface: 284.309	Hydrophilic surface: 167.769

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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: no related molecules available.