MMsINC Database Search


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MMsINC code: MMs00745890

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(CCOc1ccc(OC)cc1)c1ccccc1C

InChI:

InChI=1/C16H18O3/c1-13-5-3-4-6-16(13)19-12-11-18-15-9-7-14(17-2)8-10-15/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.707 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.49083	SlogP: 3.46142	Reactive groups: 0

Topological Properties
Globularity: 0.0451021	Sterimol/B1: 2.07729	Sterimol/B2: 2.25597	Sterimol/B3: 4.56338
Sterimol/B4: 5.93298	Sterimol/L: 17.9972

Surface and Volume Properties
Accessible surface: 531.695	Positive charged surface: 362.095	Negative charged surface: 169.599	Volume: 265.5
Hydrophobic surface: 516.544	Hydrophilic surface: 15.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.