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MMsINC code: MMs00472508

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8679 kcal/mol

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

Topological Properties
Globularity: 0.0703785	Sterimol/B1: 3.33906	Sterimol/B2: 3.61379	Sterimol/B3: 3.99694
Sterimol/B4: 4.43903	Sterimol/L: 15.8075

Surface and Volume Properties
Accessible surface: 499.895	Positive charged surface: 316.475	Negative charged surface: 183.42	Volume: 236.25
Hydrophobic surface: 322.736	Hydrophilic surface: 177.159

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:

MMs00472507
AURORAFEINCHEMIE-ZINC05158569