MMsINC Database Search


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MMsINC code: MMs02303564

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O1C(OCC(C)(C)C1C)(CC)c1ccccc1

InChI:

InChI=1/C15H22O2/c1-5-15(13-9-7-6-8-10-13)16-11-14(3,4)12(2)17-15/h6-10,12H,5,11H2,1-4H3/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.531 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.31002	SlogP: 4.0224	Reactive groups: 0

Topological Properties
Globularity: 0.215319	Sterimol/B1: 2.55612	Sterimol/B2: 3.09269	Sterimol/B3: 4.42465
Sterimol/B4: 6.56801	Sterimol/L: 12.874

Surface and Volume Properties
Accessible surface: 442.299	Positive charged surface: 296.846	Negative charged surface: 145.453	Volume: 249.375
Hydrophobic surface: 366.847	Hydrophilic surface: 75.452

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.