MMsINC Database Search


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MMsINC code: MMs02250274

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

O(C(C)c1ccccc1)C(C)c1ccccc1

InChI:

InChI=1/C16H18O/c1-13(15-9-5-3-6-10-15)17-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8037 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.9234	SlogP: 4.7164	Reactive groups: 0

Topological Properties
Globularity: 0.124457	Sterimol/B1: 2.02884	Sterimol/B2: 2.18275	Sterimol/B3: 5.64527
Sterimol/B4: 5.91508	Sterimol/L: 14.2671

Surface and Volume Properties
Accessible surface: 486.998	Positive charged surface: 285.854	Negative charged surface: 201.144	Volume: 249.625
Hydrophobic surface: 445.654	Hydrophilic surface: 41.344

Pharmacophoric Properties
Hydrogen bond donors: 0	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.