MMsINC Database Search


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

MMsINC code: MMs03544851

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O(CC(CO)(CO)CO)c1ccccc1

InChI:

InChI=1/C11H16O4/c12-6-11(7-13,8-14)9-15-10-4-2-1-3-5-10/h1-5,12-14H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8186 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -0.77853	SlogP: 0.0287	Reactive groups: 0

Topological Properties
Globularity: 0.175746	Sterimol/B1: 3.52245	Sterimol/B2: 4.17758	Sterimol/B3: 4.55273
Sterimol/B4: 4.55564	Sterimol/L: 13.2234

Surface and Volume Properties
Accessible surface: 435.158	Positive charged surface: 312.835	Negative charged surface: 122.324	Volume: 207.375
Hydrophobic surface: 305.823	Hydrophilic surface: 129.335

Pharmacophoric Properties
Hydrogen bond donors: 3	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.