MMsINC Database Search


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MMsINC code: MMs00003352

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

Oc1ccc(cc1C)C(C)(C)c1cc(C)c(O)cc1

InChI:

InChI=1/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5758 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -4.12874	SlogP: 4.04054	Reactive groups: 0

Topological Properties
Globularity: 0.302562	Sterimol/B1: 2.4257	Sterimol/B2: 2.84537	Sterimol/B3: 5.75365
Sterimol/B4: 6.43515	Sterimol/L: 12.9948

Surface and Volume Properties
Accessible surface: 501.366	Positive charged surface: 323.534	Negative charged surface: 177.832	Volume: 269.375
Hydrophobic surface: 381.448	Hydrophilic surface: 119.918

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.