MMsINC Database Search


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MMsINC code: MMs03441762

Type: Ionized
Formula: C₁₂H₁₅N₂O₄-

SMILES:

O(C)c1cc(ccc1)CNC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6409 kcal/mol

Physical Properties
Molecular Weight: 251.262 g/mol	logS: -2.00611	SlogP: -0.1008	Reactive groups: 1

Topological Properties
Globularity: 0.0767425	Sterimol/B1: 2.85573	Sterimol/B2: 3.48605	Sterimol/B3: 4.5469
Sterimol/B4: 5.8175	Sterimol/L: 15.8599

Surface and Volume Properties
Accessible surface: 500.269	Positive charged surface: 317.354	Negative charged surface: 182.915	Volume: 237.5
Hydrophobic surface: 319.495	Hydrophilic surface: 180.774

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

search links for this molecule:

Parent related molecule:

MMs03441761
PUBCHEM-ZINC05912624