MMsINC Database Search


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MMsINC code: MMs02303538

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O1C(C)C(COC1c1ccccc1)(C)C

InChI:

InChI=1/C13H18O2/c1-10-13(2,3)9-14-12(15-10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.474 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.60581	SlogP: 3.2422	Reactive groups: 0

Topological Properties
Globularity: 0.105371	Sterimol/B1: 2.20786	Sterimol/B2: 2.67361	Sterimol/B3: 4.43095
Sterimol/B4: 5.83209	Sterimol/L: 12.8659

Surface and Volume Properties
Accessible surface: 424.984	Positive charged surface: 277.537	Negative charged surface: 147.446	Volume: 218.75
Hydrophobic surface: 361.991	Hydrophilic surface: 62.993

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.