MMsINC Database Search


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MMsINC code: MMs00745703

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(CCOc1ccc(cc1)CC)c1cc(OC)ccc1

InChI:

InChI=1/C17H20O3/c1-3-14-7-9-15(10-8-14)19-11-12-20-17-6-4-5-16(13-17)18-2/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)=75.4056 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -4.3195	SlogP: 3.71537	Reactive groups: 0

Topological Properties
Globularity: 0.0271627	Sterimol/B1: 2.56819	Sterimol/B2: 3.64122	Sterimol/B3: 3.986
Sterimol/B4: 4.05597	Sterimol/L: 19.1813

Surface and Volume Properties
Accessible surface: 572.717	Positive charged surface: 392.371	Negative charged surface: 180.346	Volume: 284.625
Hydrophobic surface: 528.923	Hydrophilic surface: 43.794

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.