MMsINC Database Search


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MMsINC code: MMs03379886

Type: Neutral
Formula: C₁₆H₂₆O

SMILES:

O=C(\C=C/C1C(CCC=C1C)(C)C)CC(C)C

InChI:

InChI=1/C16H26O/c1-12(2)11-14(17)8-9-15-13(3)7-6-10-16(15,4)5/h7-9,12,15H,6,10-11H2,1-5H3/b9-8-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.316 kcal/mol

Physical Properties
Molecular Weight: 234.383 g/mol	logS: -4.97852	SlogP: 4.5403	Reactive groups: 1

Topological Properties
Globularity: 0.138607	Sterimol/B1: 2.48496	Sterimol/B2: 3.0448	Sterimol/B3: 4.63097
Sterimol/B4: 6.80618	Sterimol/L: 13.3146

Surface and Volume Properties
Accessible surface: 483.281	Positive charged surface: 347.93	Negative charged surface: 135.351	Volume: 269.5
Hydrophobic surface: 393.546	Hydrophilic surface: 89.735

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.