MMsINC Database Search


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MMsINC code: MMs00014105

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

OC1CC(CCC1C(C)(C)c1ccccc1)C

InChI:

InChI=1/C16H24O/c1-12-9-10-14(15(17)11-12)16(2,3)13-7-5-4-6-8-13/h4-8,12,14-15,17H,9-11H2,1-3H3/t12-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.214 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -4.10873	SlogP: 3.7613	Reactive groups: 0

Topological Properties
Globularity: 0.132071	Sterimol/B1: 3.37809	Sterimol/B2: 3.4374	Sterimol/B3: 3.6162
Sterimol/B4: 5.67024	Sterimol/L: 13.601

Surface and Volume Properties
Accessible surface: 459.892	Positive charged surface: 315.091	Negative charged surface: 144.801	Volume: 257.125
Hydrophobic surface: 378.093	Hydrophilic surface: 81.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.