MMsINC Database Search


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MMsINC code: MMs02857385

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(=O)C(O)(C)C)CCc1ccccc1

InChI:

InChI=1/C12H16O3/c1-12(2,14)11(13)15-9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6245 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.27996	SlogP: 1.54317	Reactive groups: 0

Topological Properties
Globularity: 0.0602394	Sterimol/B1: 2.28353	Sterimol/B2: 3.02644	Sterimol/B3: 3.55517
Sterimol/B4: 4.99926	Sterimol/L: 14.6541

Surface and Volume Properties
Accessible surface: 456.242	Positive charged surface: 286.537	Negative charged surface: 169.705	Volume: 214.375
Hydrophobic surface: 350.6	Hydrophilic surface: 105.642

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