MMsINC Database Search


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MMsINC code: MMs03185569

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C9H19NO2/c1-6(2)5-8(10)9(11)12-7(3)4/h6-8H,5,10H2,1-4H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8023 kcal/mol

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -1.90391	SlogP: 1.3114	Reactive groups: 0

Topological Properties
Globularity: 0.159244	Sterimol/B1: 1.969	Sterimol/B2: 3.43679	Sterimol/B3: 4.63769
Sterimol/B4: 4.90333	Sterimol/L: 12.6061

Surface and Volume Properties
Accessible surface: 419.805	Positive charged surface: 304.089	Negative charged surface: 115.716	Volume: 193
Hydrophobic surface: 255.926	Hydrophilic surface: 163.879

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

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Ions/Tautomers related molecules: no related molecules available.