MMsINC Database Search


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MMsINC code: MMs02875584

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OCc1ccc(cc1)-c1ccccc1CCCO

InChI:

InChI=1/C16H18O2/c17-11-3-5-14-4-1-2-6-16(14)15-9-7-13(12-18)8-10-15/h1-2,4,6-10,17-18H,3,5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5744 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.61654	SlogP: 3.03717	Reactive groups: 0

Topological Properties
Globularity: 0.125716	Sterimol/B1: 3.471	Sterimol/B2: 3.49696	Sterimol/B3: 3.5714
Sterimol/B4: 8.08905	Sterimol/L: 13.8961

Surface and Volume Properties
Accessible surface: 489.834	Positive charged surface: 326.277	Negative charged surface: 161.033	Volume: 254.875
Hydrophobic surface: 371.93	Hydrophilic surface: 117.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.