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MMsINC code: MMs03727382

Type: Neutral
Formula: C₁₂H₂₃NO₃

SMILES:

O(C(=O)C(O)C1CCCCC1)CCN(C)C

InChI:

InChI=1/C12H23NO3/c1-13(2)8-9-16-12(15)11(14)10-6-4-3-5-7-10/h10-11,14H,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)=49.8186 kcal/mol

Physical Properties
Molecular Weight: 229.32 g/mol	logS: -1.86843	SlogP: 1.0324	Reactive groups: 0

Topological Properties
Globularity: 0.110775	Sterimol/B1: 1.97182	Sterimol/B2: 3.84613	Sterimol/B3: 4.671
Sterimol/B4: 5.57504	Sterimol/L: 12.6375

Surface and Volume Properties
Accessible surface: 459.886	Positive charged surface: 388.793	Negative charged surface: 71.0935	Volume: 239.125
Hydrophobic surface: 385.285	Hydrophilic surface: 74.601

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

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Ions/Tautomers related molecules

MMs03727383
PUBCHEM-ZINC06437028