MMsINC Database Search


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MMsINC code: MMs03778961

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

Oc1ccc2c(CCC3C(CCCC23C)(C)C)c1C

InChI:

InChI=1/C18H26O/c1-12-13-6-9-16-17(2,3)10-5-11-18(16,4)14(13)7-8-15(12)19/h7-8,16,19H,5-6,9-11H2,1-4H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8705 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -6.56414	SlogP: 4.73079	Reactive groups: 0

Topological Properties
Globularity: 0.154219	Sterimol/B1: 2.48061	Sterimol/B2: 3.55676	Sterimol/B3: 3.91047
Sterimol/B4: 6.1169	Sterimol/L: 12.6957

Surface and Volume Properties
Accessible surface: 466.915	Positive charged surface: 321.852	Negative charged surface: 145.064	Volume: 277
Hydrophobic surface: 373.841	Hydrophilic surface: 93.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.