MMsINC Database Search


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MMsINC code: MMs03246468

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

OC1CC(CC(C1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C16H24O/c1-16(2,3)14-9-13(10-15(17)11-14)12-7-5-4-6-8-12/h4-8,13-15,17H,9-11H2,1-3H3/t13-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3815 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -4.42218	SlogP: 3.9773	Reactive groups: 0

Topological Properties
Globularity: 0.233414	Sterimol/B1: 3.44354	Sterimol/B2: 4.24699	Sterimol/B3: 4.65258
Sterimol/B4: 5.39775	Sterimol/L: 12.0414

Surface and Volume Properties
Accessible surface: 448.094	Positive charged surface: 293.565	Negative charged surface: 154.529	Volume: 255.375
Hydrophobic surface: 350.728	Hydrophilic surface: 97.366

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.