MMsINC Database Search


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MMsINC code: MMs02291444

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O1C(OC(C)C1C)(CC)c1ccccc1

InChI:

InChI=1/C13H18O2/c1-4-13(12-8-6-5-7-9-12)14-10(2)11(3)15-13/h5-11H,4H2,1-3H3/t10-,11+,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3907 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.03192	SlogP: 3.3847	Reactive groups: 0

Topological Properties
Globularity: 0.248011	Sterimol/B1: 2.53624	Sterimol/B2: 3.61802	Sterimol/B3: 4.08073
Sterimol/B4: 6.07746	Sterimol/L: 12.0624

Surface and Volume Properties
Accessible surface: 419.539	Positive charged surface: 283.011	Negative charged surface: 136.528	Volume: 217.625
Hydrophobic surface: 350.928	Hydrophilic surface: 68.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.