MMsINC Database Search


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MMsINC code: MMs02308174

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O(C(=O)C(CC(C)C)CC)CCc1ccccc1

InChI:

InChI=1/C16H24O2/c1-4-15(12-13(2)3)16(17)18-11-10-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.214 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -4.29986	SlogP: 3.84457	Reactive groups: 0

Topological Properties
Globularity: 0.0725773	Sterimol/B1: 2.56665	Sterimol/B2: 3.01309	Sterimol/B3: 3.98105
Sterimol/B4: 7.5796	Sterimol/L: 15.6096

Surface and Volume Properties
Accessible surface: 538.995	Positive charged surface: 362.611	Negative charged surface: 176.384	Volume: 276.625
Hydrophobic surface: 456.94	Hydrophilic surface: 82.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.