MMsINC Database Search


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MMsINC code: MMs02401229

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O1C(CO)C(O)CC1OCc1ccccc1

InChI:

InChI=1/C12H16O4/c13-7-11-10(14)6-12(16-11)15-8-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8425 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.46998	SlogP: 0.9378	Reactive groups: 0

Topological Properties
Globularity: 0.0671737	Sterimol/B1: 2.7391	Sterimol/B2: 3.82191	Sterimol/B3: 4.09941
Sterimol/B4: 4.5342	Sterimol/L: 13.9025

Surface and Volume Properties
Accessible surface: 466.346	Positive charged surface: 321.991	Negative charged surface: 144.355	Volume: 217.875
Hydrophobic surface: 355.46	Hydrophilic surface: 110.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.