MMsINC Database Search


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MMsINC code: MMs02316051

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O1C(COC1(CCCCCC)C)c1ccccc1

InChI:

InChI=1/C16H24O2/c1-3-4-5-9-12-16(2)17-13-15(18-16)14-10-7-6-8-11-14/h6-8,10-11,15H,3-5,9,12-13H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.447 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -4.76559	SlogP: 4.5566	Reactive groups: 0

Topological Properties
Globularity: 0.0421074	Sterimol/B1: 3.15805	Sterimol/B2: 3.99371	Sterimol/B3: 4.15567
Sterimol/B4: 4.9283	Sterimol/L: 17.8982

Surface and Volume Properties
Accessible surface: 531.926	Positive charged surface: 378.61	Negative charged surface: 153.316	Volume: 275.25
Hydrophobic surface: 477.409	Hydrophilic surface: 54.517

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.