MMsINC Database Search


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MMsINC code: MMs01305791

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

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

InChI:

InChI=1/C16H18O2/c1-13(2)12-17-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4556 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.94872	SlogP: 4.5137	Reactive groups: 0

Topological Properties
Globularity: 0.051245	Sterimol/B1: 2.15357	Sterimol/B2: 3.36517	Sterimol/B3: 4.05131
Sterimol/B4: 5.83726	Sterimol/L: 16.6086

Surface and Volume Properties
Accessible surface: 515.267	Positive charged surface: 322.373	Negative charged surface: 192.894	Volume: 257
Hydrophobic surface: 472.206	Hydrophilic surface: 43.061

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.