MMsINC Database Search


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MMsINC code: MMs03724194

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

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

InChI:

InChI=1/C18H22O/c1-3-17(15-11-7-5-8-12-15)19-18(4-2)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1737 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -4.32694	SlogP: 5.4966	Reactive groups: 0

Topological Properties
Globularity: 0.216258	Sterimol/B1: 2.42771	Sterimol/B2: 2.54923	Sterimol/B3: 6.52204
Sterimol/B4: 6.9069	Sterimol/L: 14.2892

Surface and Volume Properties
Accessible surface: 512.716	Positive charged surface: 313.655	Negative charged surface: 199.061	Volume: 281.375
Hydrophobic surface: 476.821	Hydrophilic surface: 35.895

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.