MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02286873

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O1C(OCC1CCCOCc1ccccc1)(C)C

InChI:

InChI=1/C15H22O3/c1-15(2)17-12-14(18-15)9-6-10-16-11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1924 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.04912	SlogP: 3.4013	Reactive groups: 0

Topological Properties
Globularity: 0.063704	Sterimol/B1: 2.42958	Sterimol/B2: 2.49922	Sterimol/B3: 4.5366
Sterimol/B4: 5.70112	Sterimol/L: 16.5424

Surface and Volume Properties
Accessible surface: 548.416	Positive charged surface: 385.299	Negative charged surface: 163.117	Volume: 266.75
Hydrophobic surface: 479.539	Hydrophilic surface: 68.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.