MMsINC Database Search


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

MMsINC code: MMs03679519

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O1CCOC1(C)c1ccc(nc1)CCO

InChI:

InChI=1/C11H15NO3/c1-11(14-6-7-15-11)9-2-3-10(4-5-13)12-8-9/h2-3,8,13H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9782 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -0.903	SlogP: 1.14737	Reactive groups: 0

Topological Properties
Globularity: 0.101631	Sterimol/B1: 2.42344	Sterimol/B2: 2.48802	Sterimol/B3: 4.53028
Sterimol/B4: 5.36247	Sterimol/L: 13.5626

Surface and Volume Properties
Accessible surface: 432.591	Positive charged surface: 334.637	Negative charged surface: 97.9544	Volume: 204.5
Hydrophobic surface: 338.864	Hydrophilic surface: 93.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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.