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MMsINC code: MMs03689002

Type: Ionized
Formula: C₁₃H₁₄N₂O₅-2

SMILES:

O=C([O-])c1ccc(NC(=O)NC(C(C)C)C(=O)[O-])cc1

InChI:

InChI=1/C13H16N2O5/c1-7(2)10(12(18)19)15-13(20)14-9-5-3-8(4-6-9)11(16)17/h3-7,10H,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1211 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -2.64508	SlogP: -1.0539	Reactive groups: 0

Topological Properties
Globularity: 0.0553921	Sterimol/B1: 2.3512	Sterimol/B2: 3.4962	Sterimol/B3: 3.94522
Sterimol/B4: 5.80451	Sterimol/L: 15.9342

Surface and Volume Properties
Accessible surface: 498.792	Positive charged surface: 253.092	Negative charged surface: 245.7	Volume: 252.5
Hydrophobic surface: 252.959	Hydrophilic surface: 245.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03689001
PUBCHEM-ZINC06364934