MMsINC Database Search


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MMsINC code: MMs00745250

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(CCOc1ccc(cc1)C)c1cc(OCC)ccc1

InChI:

InChI=1/C17H20O3/c1-3-18-16-5-4-6-17(13-16)20-12-11-19-15-9-7-14(2)8-10-15/h4-10,13H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1848 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -4.13149	SlogP: 3.85152	Reactive groups: 0

Topological Properties
Globularity: 0.0270465	Sterimol/B1: 2.31237	Sterimol/B2: 2.63159	Sterimol/B3: 3.81278
Sterimol/B4: 6.76974	Sterimol/L: 19.3013

Surface and Volume Properties
Accessible surface: 571.685	Positive charged surface: 376.591	Negative charged surface: 195.094	Volume: 284.5
Hydrophobic surface: 530.79	Hydrophilic surface: 40.895

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.