MMsINC Database Search


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MMsINC code: MMs02269260

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

OCC(C(c1ccccc1C)c1ccccc1)CO

InChI:

InChI=1/C17H20O2/c1-13-7-5-6-10-16(13)17(15(11-18)12-19)14-8-3-2-4-9-14/h2-10,15,17-19H,11-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7486 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.20754	SlogP: 2.72772	Reactive groups: 0

Topological Properties
Globularity: 0.368737	Sterimol/B1: 2.12369	Sterimol/B2: 3.71104	Sterimol/B3: 5.25531
Sterimol/B4: 6.59743	Sterimol/L: 11.6497

Surface and Volume Properties
Accessible surface: 470.601	Positive charged surface: 325.273	Negative charged surface: 145.328	Volume: 268
Hydrophobic surface: 408.394	Hydrophilic surface: 62.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.