MMsINC Database Search


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MMsINC code: MMs00594539

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(=O)CC(O)(C)c1ccccc1)CC

InChI:

InChI=1/C12H16O3/c1-3-15-11(13)9-12(2,14)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.616 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.10041	SlogP: 2.1588	Reactive groups: 1

Topological Properties
Globularity: 0.156227	Sterimol/B1: 3.42728	Sterimol/B2: 3.45058	Sterimol/B3: 4.41
Sterimol/B4: 5.48093	Sterimol/L: 12.0653

Surface and Volume Properties
Accessible surface: 437.63	Positive charged surface: 288.138	Negative charged surface: 149.492	Volume: 214.5
Hydrophobic surface: 346.588	Hydrophilic surface: 91.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.