MMsINC Database Search


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MMsINC code: MMs03236880

Type: Neutral
Formula: C₁₆H₂₆O

SMILES:

OC(C(CCCC)c1ccccc1)(CC)CC

InChI:

InChI=1/C16H26O/c1-4-7-13-15(16(17,5-2)6-3)14-11-9-8-10-12-14/h8-12,15,17H,4-7,13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.928 kcal/mol

Physical Properties
Molecular Weight: 234.383 g/mol	logS: -4.02276	SlogP: 4.5115	Reactive groups: 0

Topological Properties
Globularity: 0.300662	Sterimol/B1: 2.66112	Sterimol/B2: 3.97629	Sterimol/B3: 6.01921
Sterimol/B4: 6.06088	Sterimol/L: 13.4573

Surface and Volume Properties
Accessible surface: 482.388	Positive charged surface: 331.714	Negative charged surface: 150.673	Volume: 269.25
Hydrophobic surface: 403.741	Hydrophilic surface: 78.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.