MMsINC Database Search


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MMsINC code: MMs02250282

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

O(CC)c1ccc(cc1-c1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H22O/c1-5-19-17-12-11-15(18(2,3)4)13-16(17)14-9-7-6-8-10-14/h6-13H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.001 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -6.20843	SlogP: 5.0498	Reactive groups: 0

Topological Properties
Globularity: 0.0936628	Sterimol/B1: 2.55201	Sterimol/B2: 3.2738	Sterimol/B3: 3.9689
Sterimol/B4: 8.75436	Sterimol/L: 12.6099

Surface and Volume Properties
Accessible surface: 519.913	Positive charged surface: 337.22	Negative charged surface: 177.887	Volume: 284.625
Hydrophobic surface: 447.975	Hydrophilic surface: 71.938

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.