MMsINC Database Search


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MMsINC code: MMs01990353

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C([O-])c1ccc(N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C13H16N2O3/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(3-5-12)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)=67.5708 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -1.76492	SlogP: -0.2814	Reactive groups: 0

Topological Properties
Globularity: 0.0459603	Sterimol/B1: 2.92231	Sterimol/B2: 2.94558	Sterimol/B3: 3.66843
Sterimol/B4: 4.59745	Sterimol/L: 15.5949

Surface and Volume Properties
Accessible surface: 460.248	Positive charged surface: 279.187	Negative charged surface: 181.061	Volume: 237.375
Hydrophobic surface: 318.484	Hydrophilic surface: 141.764

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:

MMs01990352
IFLAB-ZINC02457232