MMsINC Database Search


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MMsINC code: MMs02466865

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

OC(C1(CCC(C)C1(C)C)C)c1ccccc1

InChI:

InChI=1/C16H24O/c1-12-10-11-16(4,15(12,2)3)14(17)13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.91 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -4.56248	SlogP: 4.2779	Reactive groups: 0

Topological Properties
Globularity: 0.215466	Sterimol/B1: 2.29668	Sterimol/B2: 3.07573	Sterimol/B3: 4.56518
Sterimol/B4: 5.88385	Sterimol/L: 12.2114

Surface and Volume Properties
Accessible surface: 436.116	Positive charged surface: 274.333	Negative charged surface: 161.783	Volume: 255.625
Hydrophobic surface: 355.873	Hydrophilic surface: 80.243

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.