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MMsINC code: MMs03541242

Type: Ionized
Formula: C₁₃H₁₂N₂O₆-2

SMILES:

O=C(NC(CCC(=O)N)C(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H14N2O6/c14-10(16)6-5-9(13(20)21)15-11(17)7-3-1-2-4-8(7)12(18)19/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)(H,20,21)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8579 kcal/mol

Physical Properties
Molecular Weight: 292.247 g/mol	logS: -2.3794	SlogP: -2.8361	Reactive groups: 0

Topological Properties
Globularity: 0.073469	Sterimol/B1: 3.2422	Sterimol/B2: 3.83229	Sterimol/B3: 4.24028
Sterimol/B4: 6.33535	Sterimol/L: 13.177

Surface and Volume Properties
Accessible surface: 471.367	Positive charged surface: 222.537	Negative charged surface: 248.83	Volume: 248.5
Hydrophobic surface: 217.072	Hydrophilic surface: 254.295

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

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Parent related molecule:

MMs03541241
PUBCHEM-ZINC06095189