MMsINC Database Search


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MMsINC code: MMs00021619

Type: Neutral
Formula: C₁₆H₂₆O

SMILES:

Oc1c(cc(cc1C(C)(C)C)CC)C(C)(C)C

InChI:

InChI=1/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7421 kcal/mol

Physical Properties
Molecular Weight: 234.383 g/mol	logS: -5.42433	SlogP: 4.54957	Reactive groups: 0

Topological Properties
Globularity: 0.181688	Sterimol/B1: 2.55991	Sterimol/B2: 3.01254	Sterimol/B3: 4.17796
Sterimol/B4: 8.26977	Sterimol/L: 12.197

Surface and Volume Properties
Accessible surface: 481.485	Positive charged surface: 332.614	Negative charged surface: 148.87	Volume: 270.5
Hydrophobic surface: 347.187	Hydrophilic surface: 134.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.