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MMsINC code: MMs01902083

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)CC(C(N)C)c1ccccc1)C

InChI:

InChI=1/C12H17NO2/c1-9(13)11(8-12(14)15-2)10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7035 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.60313	SlogP: 1.6805	Reactive groups: 1

Topological Properties
Globularity: 0.166898	Sterimol/B1: 2.33868	Sterimol/B2: 3.69205	Sterimol/B3: 3.94716
Sterimol/B4: 6.03163	Sterimol/L: 13.4897

Surface and Volume Properties
Accessible surface: 424.932	Positive charged surface: 292.251	Negative charged surface: 132.682	Volume: 215
Hydrophobic surface: 335.104	Hydrophilic surface: 89.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01902084
IBS-ZINC04859907