MMsINC Database Search


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MMsINC code: MMs00745707

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(CCOc1ccccc1OC)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4407 kcal/mol

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

Topological Properties
Globularity: 0.087039	Sterimol/B1: 2.26069	Sterimol/B2: 3.47454	Sterimol/B3: 5.24709
Sterimol/B4: 5.64089	Sterimol/L: 15.8178

Surface and Volume Properties
Accessible surface: 531.396	Positive charged surface: 363.834	Negative charged surface: 167.562	Volume: 264.5
Hydrophobic surface: 519.636	Hydrophilic surface: 11.76

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.