MMsINC Database Search


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MMsINC code: MMs00603188

Type: Neutral
Formula: C₁₆H₂₆O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCO)C(C)(C)C

InChI:

InChI=1/C16H26O2/c1-15(2,3)12-9-11(7-8-17)10-13(14(12)18)16(4,5)6/h9-10,17-18H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.763 kcal/mol

Physical Properties
Molecular Weight: 250.382 g/mol	logS: -4.26768	SlogP: 3.52197	Reactive groups: 0

Topological Properties
Globularity: 0.185969	Sterimol/B1: 3.33015	Sterimol/B2: 3.83206	Sterimol/B3: 4.26669
Sterimol/B4: 7.32851	Sterimol/L: 12.1959

Surface and Volume Properties
Accessible surface: 506.352	Positive charged surface: 355.367	Negative charged surface: 150.985	Volume: 277.75
Hydrophobic surface: 338.229	Hydrophilic surface: 168.123

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.