MMsINC Database Search


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

MMsINC code: MMs02231126

Type: Neutral
Formula: C₁₃H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)C(OCC)OCC

InChI:

InChI=1/C13H20O4/c1-5-16-13(17-6-2)10-7-8-11(14-3)12(9-10)15-4/h7-9,13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5253 kcal/mol

Physical Properties
Molecular Weight: 240.299 g/mol	logS: -2.27963	SlogP: 2.8709	Reactive groups: 0

Topological Properties
Globularity: 0.0742581	Sterimol/B1: 2.29986	Sterimol/B2: 3.00533	Sterimol/B3: 4.08865
Sterimol/B4: 8.26968	Sterimol/L: 13.5727

Surface and Volume Properties
Accessible surface: 513.084	Positive charged surface: 397.831	Negative charged surface: 115.253	Volume: 246.5
Hydrophobic surface: 438.717	Hydrophilic surface: 74.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.