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MMsINC code: MMs01749095

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1cc(ccc1)CC)C

InChI:

InChI=1/C12H16N2O3/c1-3-9-5-4-6-10(7-9)14-12(17)13-8(2)11(15)16/h4-8H,3H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0698 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -3.00083	SlogP: 0.50887	Reactive groups: 0

Topological Properties
Globularity: 0.0398864	Sterimol/B1: 2.36017	Sterimol/B2: 2.65517	Sterimol/B3: 3.47291
Sterimol/B4: 6.80883	Sterimol/L: 14.3641

Surface and Volume Properties
Accessible surface: 476.83	Positive charged surface: 280.525	Negative charged surface: 196.305	Volume: 228.75
Hydrophobic surface: 296.819	Hydrophilic surface: 180.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01749094
IBS-ZINC00534966