MMsINC Database Search


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

MMsINC code: MMs00015188

Type: Neutral
Formula: C₈H₁₈NO₂+

SMILES:

O(C(C[N+](C)(C)C)C)C(=O)C

InChI:

InChI=1/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4562 kcal/mol

Physical Properties
Molecular Weight: 160.237 g/mol	logS: -0.10079	SlogP: 0.6442	Reactive groups: 0

Topological Properties
Globularity: 0.215706	Sterimol/B1: 2.23707	Sterimol/B2: 2.88087	Sterimol/B3: 3.65098
Sterimol/B4: 6.38596	Sterimol/L: 10.7919

Surface and Volume Properties
Accessible surface: 372.098	Positive charged surface: 300.665	Negative charged surface: 71.4332	Volume: 176.375
Hydrophobic surface: 270.87	Hydrophilic surface: 101.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.