MMsINC Database Search


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

MMsINC code: MMs02890772

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O1CC(CO)(CO)C(=O)c2c1cccc2

InChI:

InChI=1/C11H12O4/c12-5-11(6-13)7-15-9-4-2-1-3-8(9)10(11)14/h1-4,12-13H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3699 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.11497	SlogP: 0.2327	Reactive groups: 0

Topological Properties
Globularity: 0.17812	Sterimol/B1: 2.88153	Sterimol/B2: 3.34636	Sterimol/B3: 4.19631
Sterimol/B4: 4.98329	Sterimol/L: 11.5789

Surface and Volume Properties
Accessible surface: 391.028	Positive charged surface: 269.018	Negative charged surface: 122.011	Volume: 190.125
Hydrophobic surface: 276.572	Hydrophilic surface: 114.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.