MMsINC Database Search


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MMsINC code: MMs03022234

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

OCC(CO)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H20O2/c1-13-3-7-15(8-4-13)17(11-18,12-19)16-9-5-14(2)6-10-16/h3-10,18-19H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.151 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.47969	SlogP: 2.57414	Reactive groups: 0

Topological Properties
Globularity: 0.179107	Sterimol/B1: 2.50017	Sterimol/B2: 3.97604	Sterimol/B3: 5.09385
Sterimol/B4: 6.60036	Sterimol/L: 13.9386

Surface and Volume Properties
Accessible surface: 492.144	Positive charged surface: 337.04	Negative charged surface: 155.104	Volume: 269.25
Hydrophobic surface: 414.498	Hydrophilic surface: 77.646

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.