MMsINC Database Search


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

MMsINC code: MMs00823183

Type: Neutral
Formula: C₁₁H₂₃NO₂

SMILES:

O(C(C)C)CC(O)CN1CCCCC1

InChI:

InChI=1/C11H23NO2/c1-10(2)14-9-11(13)8-12-6-4-3-5-7-12/h10-11,13H,3-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.972 kcal/mol

Physical Properties
Molecular Weight: 201.31 g/mol	logS: -0.8371	SlogP: 1.2582	Reactive groups: 0

Topological Properties
Globularity: 0.0796346	Sterimol/B1: 2.32148	Sterimol/B2: 3.64006	Sterimol/B3: 4.04609
Sterimol/B4: 4.55726	Sterimol/L: 14.7094

Surface and Volume Properties
Accessible surface: 465.599	Positive charged surface: 372.864	Negative charged surface: 92.735	Volume: 222.625
Hydrophobic surface: 374.678	Hydrophilic surface: 90.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00823184
CHEMBRIDGE-ZINC04991169