MMsINC Database Search


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MMsINC code: MMs03133845

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

O(C(C)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H22O/c1-14(15-8-6-5-7-9-15)19-17-12-10-16(11-13-17)18(2,3)4/h5-14H,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0021 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -5.54995	SlogP: 5.2196	Reactive groups: 0

Topological Properties
Globularity: 0.0735254	Sterimol/B1: 2.22327	Sterimol/B2: 2.38206	Sterimol/B3: 5.28949
Sterimol/B4: 5.56422	Sterimol/L: 16.0542

Surface and Volume Properties
Accessible surface: 531.293	Positive charged surface: 323.476	Negative charged surface: 207.817	Volume: 284.25
Hydrophobic surface: 459.501	Hydrophilic surface: 71.792

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

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.