MMsINC Database Search


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MMsINC code: MMs03019175

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(CC(O)COC(C)C)c1ccccc1

InChI:

InChI=1/C12H18O3/c1-10(2)14-8-11(13)9-15-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4407 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.02978	SlogP: 1.8513	Reactive groups: 0

Topological Properties
Globularity: 0.0490228	Sterimol/B1: 2.41348	Sterimol/B2: 3.24049	Sterimol/B3: 4.51159
Sterimol/B4: 4.57748	Sterimol/L: 15.7002

Surface and Volume Properties
Accessible surface: 477.932	Positive charged surface: 314.269	Negative charged surface: 163.662	Volume: 221.375
Hydrophobic surface: 381.018	Hydrophilic surface: 96.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.