MMsINC Database Search


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

MMsINC code: MMs03399202

Type: Neutral
Formula: C₁₈H₃₀O₃

SMILES:

O(CCOCCO)c1ccc(cc1)C(CCCCC)(C)C

InChI:

InChI=1/C18H30O3/c1-4-5-6-11-18(2,3)16-7-9-17(10-8-16)21-15-14-20-13-12-19/h7-10,19H,4-6,11-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1467 kcal/mol

Physical Properties
Molecular Weight: 294.435 g/mol	logS: -5.45582	SlogP: 3.9322	Reactive groups: 0

Topological Properties
Globularity: 0.0495781	Sterimol/B1: 2.13099	Sterimol/B2: 3.9099	Sterimol/B3: 4.12538
Sterimol/B4: 6.84965	Sterimol/L: 20.4484

Surface and Volume Properties
Accessible surface: 630.821	Positive charged surface: 481.346	Negative charged surface: 149.474	Volume: 324.25
Hydrophobic surface: 511.697	Hydrophilic surface: 119.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.