MMsINC Database Search


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

MMsINC code: MMs02398086

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O1C(COC1C(C)c1ccccc1)CCCCO

InChI:

InChI=1/C15H22O3/c1-12(13-7-3-2-4-8-13)15-17-11-14(18-15)9-5-6-10-16/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3/t12-,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.622 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -2.3393	SlogP: 2.6942	Reactive groups: 0

Topological Properties
Globularity: 0.065482	Sterimol/B1: 2.13026	Sterimol/B2: 3.68548	Sterimol/B3: 3.80558
Sterimol/B4: 6.70165	Sterimol/L: 17.4424

Surface and Volume Properties
Accessible surface: 525.737	Positive charged surface: 387.602	Negative charged surface: 138.134	Volume: 264.375
Hydrophobic surface: 439.624	Hydrophilic surface: 86.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.