MMsINC Database Search


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MMsINC code: MMs02179530

Type: Neutral
Formula: C₁₈H₂₈O

SMILES:

OC1(CC(CCC1C)C(C)C)CCc1ccccc1

InChI:

InChI=1/C18H28O/c1-14(2)17-10-9-15(3)18(19,13-17)12-11-16-7-5-4-6-8-16/h4-8,14-15,17,19H,9-13H2,1-3H3/t15-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0907 kcal/mol

Physical Properties
Molecular Weight: 260.421 g/mol	logS: -4.63771	SlogP: 4.44247	Reactive groups: 0

Topological Properties
Globularity: 0.090233	Sterimol/B1: 2.33852	Sterimol/B2: 3.32441	Sterimol/B3: 3.59507
Sterimol/B4: 8.4585	Sterimol/L: 15.2141

Surface and Volume Properties
Accessible surface: 523.761	Positive charged surface: 353.848	Negative charged surface: 169.912	Volume: 296.25
Hydrophobic surface: 442.563	Hydrophilic surface: 81.198

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.