MMsINC Database Search


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MMsINC code: MMs03321776

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O(CCOCC(O)CO)c1ccccc1

InChI:

InChI=1/C11H16O4/c12-8-10(13)9-14-6-7-15-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1601 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -1.17282	SlogP: 0.4352	Reactive groups: 0

Topological Properties
Globularity: 0.0507529	Sterimol/B1: 3.14887	Sterimol/B2: 3.41463	Sterimol/B3: 3.75878
Sterimol/B4: 4.63439	Sterimol/L: 15.6956

Surface and Volume Properties
Accessible surface: 471.577	Positive charged surface: 330.644	Negative charged surface: 140.932	Volume: 210.625
Hydrophobic surface: 363.448	Hydrophilic surface: 108.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.