MMsINC Database Search


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MMsINC code: MMs00004053

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4155 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.78619	SlogP: 2.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0699389	Sterimol/B1: 2.3754	Sterimol/B2: 3.35117	Sterimol/B3: 4.12341
Sterimol/B4: 4.87383	Sterimol/L: 13.0911

Surface and Volume Properties
Accessible surface: 419.751	Positive charged surface: 286.085	Negative charged surface: 133.666	Volume: 207
Hydrophobic surface: 326.78	Hydrophilic surface: 92.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.