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MMsINC code: MMs02305140

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1329 kcal/mol

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

Topological Properties
Globularity: 0.0921337	Sterimol/B1: 2.53224	Sterimol/B2: 4.252	Sterimol/B3: 4.39166
Sterimol/B4: 4.70493	Sterimol/L: 13.4668

Surface and Volume Properties
Accessible surface: 470.431	Positive charged surface: 396.666	Negative charged surface: 73.7646	Volume: 240.625
Hydrophobic surface: 396.724	Hydrophilic surface: 73.707

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

MMs02305141
NCID-ZINC01669009