MMsINC Database Search


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MMsINC code: MMs02678168

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

OCc1ccc(cc1)CCCc1ccc(cc1)CO

InChI:

InChI=1/C17H20O2/c18-12-16-8-4-14(5-9-16)2-1-3-15-6-10-17(13-19)11-7-15/h4-11,18-19H,1-3,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9204 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.93344	SlogP: 3.37924	Reactive groups: 0

Topological Properties
Globularity: 0.0766109	Sterimol/B1: 2.42377	Sterimol/B2: 3.38256	Sterimol/B3: 4.1896
Sterimol/B4: 4.81578	Sterimol/L: 18.5445

Surface and Volume Properties
Accessible surface: 542.856	Positive charged surface: 360.254	Negative charged surface: 182.601	Volume: 274.5
Hydrophobic surface: 415.721	Hydrophilic surface: 127.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.