MMsINC Database Search


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MMsINC code: MMs02879299

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

O(C(c1ccccc1)c1ccccc1)CCC

InChI:

InChI=1/C16H18O/c1-2-13-17-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8816 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.79796	SlogP: 4.2981	Reactive groups: 0

Topological Properties
Globularity: 0.2261	Sterimol/B1: 3.06673	Sterimol/B2: 3.49484	Sterimol/B3: 4.12366
Sterimol/B4: 7.73263	Sterimol/L: 13.0591

Surface and Volume Properties
Accessible surface: 488.163	Positive charged surface: 306.379	Negative charged surface: 181.784	Volume: 249.875
Hydrophobic surface: 464.351	Hydrophilic surface: 23.812

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.