MMsINC Database Search


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

MMsINC code: MMs02240780

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

O(CC(OC(=O)CCCC)C)c1ccccc1C(CC)C

InChI:

InChI=1/C18H28O3/c1-5-7-12-18(19)21-15(4)13-20-17-11-9-8-10-16(17)14(3)6-2/h8-11,14-15H,5-7,12-13H2,1-4H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4039 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -5.11634	SlogP: 4.7008	Reactive groups: 1

Topological Properties
Globularity: 0.0955484	Sterimol/B1: 3.0873	Sterimol/B2: 4.9865	Sterimol/B3: 5.0952
Sterimol/B4: 5.68054	Sterimol/L: 17.0086

Surface and Volume Properties
Accessible surface: 616.22	Positive charged surface: 430.121	Negative charged surface: 186.099	Volume: 321.875
Hydrophobic surface: 501.66	Hydrophilic surface: 114.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.