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MMsINC code: MMs01990529

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C13H16N2O3/c1-10-2-4-11(5-3-10)14-6-8-15(9-7-14)12(16)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.075 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -2.25792	SlogP: -0.60648	Reactive groups: 0

Topological Properties
Globularity: 0.0479628	Sterimol/B1: 3.09339	Sterimol/B2: 3.37324	Sterimol/B3: 3.58437
Sterimol/B4: 4.05681	Sterimol/L: 15.3991

Surface and Volume Properties
Accessible surface: 466.475	Positive charged surface: 282.585	Negative charged surface: 183.89	Volume: 235.75
Hydrophobic surface: 326.148	Hydrophilic surface: 140.327

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

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:

Parent related molecule:

MMs01990528
IFLAB-ZINC02457417