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MMsINC code: MMs00473471

Type: Ionized
Formula: C₁₄H₁₉N₂O₄-

SMILES:

O(C)c1ccccc1CNC(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C14H20N2O4/c1-9(2)12(13(17)18)16-14(19)15-8-10-6-4-5-7-11(10)20-3/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9995 kcal/mol

Physical Properties
Molecular Weight: 279.316 g/mol	logS: -2.40965	SlogP: 0.5353	Reactive groups: 1

Topological Properties
Globularity: 0.100065	Sterimol/B1: 2.02427	Sterimol/B2: 4.73827	Sterimol/B3: 5.23083
Sterimol/B4: 6.30572	Sterimol/L: 13.9086

Surface and Volume Properties
Accessible surface: 531.569	Positive charged surface: 348.005	Negative charged surface: 183.565	Volume: 273.375
Hydrophobic surface: 366.764	Hydrophilic surface: 164.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00473470
AURORAFEINCHEMIE-ZINC05278012