MMsINC Database Search


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MMsINC code: MMs03031884

Type: Neutral
Formula: C₁₂H₁₈O₄

SMILES:

O(CC(CO)(CO)C)c1ccccc1OC

InChI:

InChI=1/C12H18O4/c1-12(7-13,8-14)9-16-11-6-4-3-5-10(11)15-2/h3-6,13-14H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6341 kcal/mol

Physical Properties
Molecular Weight: 226.272 g/mol	logS: -1.35866	SlogP: 1.0649	Reactive groups: 0

Topological Properties
Globularity: 0.109443	Sterimol/B1: 2.35372	Sterimol/B2: 3.93716	Sterimol/B3: 5.81015
Sterimol/B4: 6.02051	Sterimol/L: 13.096

Surface and Volume Properties
Accessible surface: 463.683	Positive charged surface: 354.715	Negative charged surface: 108.968	Volume: 224.125
Hydrophobic surface: 353.027	Hydrophilic surface: 110.656

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

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Ions/Tautomers related molecules: no related molecules available.