MMsINC Database Search


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

MMsINC code: MMs00482082

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

O(C(C)(C)C)C(=O)C(N)C(C)C

InChI:

InChI=1/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1769 kcal/mol

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -1.40245	SlogP: 1.3114	Reactive groups: 0

Topological Properties
Globularity: 0.178079	Sterimol/B1: 2.15708	Sterimol/B2: 2.49912	Sterimol/B3: 4.72209
Sterimol/B4: 4.73869	Sterimol/L: 11.267

Surface and Volume Properties
Accessible surface: 390.648	Positive charged surface: 273	Negative charged surface: 117.649	Volume: 189.375
Hydrophobic surface: 239.271	Hydrophilic surface: 151.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.