MMsINC Database Search


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

MMsINC code: MMs02796499

Type: Neutral
Formula: C₁₂H₁₆O₅

SMILES:

O1CC(O)C(O)C(O)C1OCc1ccccc1

InChI:

InChI=1/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2148 kcal/mol

Physical Properties
Molecular Weight: 240.255 g/mol	logS: -1.06567	SlogP: -0.0914	Reactive groups: 0

Topological Properties
Globularity: 0.0682069	Sterimol/B1: 2.91366	Sterimol/B2: 3.68679	Sterimol/B3: 3.76945
Sterimol/B4: 4.1974	Sterimol/L: 14.6755

Surface and Volume Properties
Accessible surface: 460.1	Positive charged surface: 313.72	Negative charged surface: 146.379	Volume: 223.75
Hydrophobic surface: 321.12	Hydrophilic surface: 138.98

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.