MMsINC Database Search


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MMsINC code: MMs03379000

Type: Neutral
Formula: C₁₆H₂₆O

SMILES:

OC1CC(CCC1)C1C2CC(C1)C(C)(C)C2=C

InChI:

InChI=1/C16H26O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h11-15,17H,1,4-9H2,2-3H3/t11-,12+,13+,14+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.468 kcal/mol

Physical Properties
Molecular Weight: 234.383 g/mol	logS: -4.95639	SlogP: 3.7759	Reactive groups: 0

Topological Properties
Globularity: 0.261922	Sterimol/B1: 2.9564	Sterimol/B2: 4.00615	Sterimol/B3: 4.21286
Sterimol/B4: 5.39471	Sterimol/L: 11.8106

Surface and Volume Properties
Accessible surface: 449.041	Positive charged surface: 333.526	Negative charged surface: 115.515	Volume: 260
Hydrophobic surface: 345.542	Hydrophilic surface: 103.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.