MMsINC Database Search


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MMsINC code: MMs02672557

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O(C(C(C(C)C)c1ccccc1)C(C)C)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3691 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -3.7984	SlogP: 4.0139	Reactive groups: 0

Topological Properties
Globularity: 0.168266	Sterimol/B1: 2.44436	Sterimol/B2: 3.47155	Sterimol/B3: 4.19346
Sterimol/B4: 8.06616	Sterimol/L: 13.2868

Surface and Volume Properties
Accessible surface: 475.157	Positive charged surface: 310.58	Negative charged surface: 164.577	Volume: 269.375
Hydrophobic surface: 385.547	Hydrophilic surface: 89.61

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