MMsINC Database Search


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MMsINC code: MMs02248674

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O1C(OC(C)C)(C1(C)C)c1ccccc1

InChI:

InChI=1/C13H18O2/c1-10(2)14-13(12(3,4)15-13)11-8-6-5-7-9-11/h5-10H,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0339 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.15736	SlogP: 3.3847	Reactive groups: 1

Topological Properties
Globularity: 0.330812	Sterimol/B1: 2.74912	Sterimol/B2: 3.77742	Sterimol/B3: 4.74371
Sterimol/B4: 6.77478	Sterimol/L: 9.97462

Surface and Volume Properties
Accessible surface: 435.043	Positive charged surface: 278.671	Negative charged surface: 156.371	Volume: 223.25
Hydrophobic surface: 380.19	Hydrophilic surface: 54.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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.