MMsINC Database Search


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

MMsINC code: MMs03270233

Type: Neutral
Formula: C₁₁H₂₁NO₃

SMILES:

O1CCN(CC(OC(=O)C)C)C1C(C)C

InChI:

InChI=1/C11H21NO3/c1-8(2)11-12(5-6-14-11)7-9(3)15-10(4)13/h8-9,11H,5-7H2,1-4H3/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5356 kcal/mol

Physical Properties
Molecular Weight: 215.293 g/mol	logS: -1.13413	SlogP: 1.2523	Reactive groups: 0

Topological Properties
Globularity: 0.115102	Sterimol/B1: 3.27732	Sterimol/B2: 3.37522	Sterimol/B3: 4.81751
Sterimol/B4: 4.93949	Sterimol/L: 13.2004

Surface and Volume Properties
Accessible surface: 443.547	Positive charged surface: 325.88	Negative charged surface: 117.667	Volume: 225.375
Hydrophobic surface: 343.659	Hydrophilic surface: 99.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.