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MMsINC code: MMs02380622

Type: Ionized
Formula: C₁₃H₁₃N₂O₆-

SMILES:

O1NC(=O)CC1C(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C13H14N2O6/c16-10-6-9(21-15-10)11(12(17)18)14-13(19)20-7-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,14,19)(H,15,16)(H,17,18)/p-1/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.116 kcal/mol

Physical Properties
Molecular Weight: 293.255 g/mol	logS: -2.32201	SlogP: -0.8822	Reactive groups: 0

Topological Properties
Globularity: 0.105913	Sterimol/B1: 3.07811	Sterimol/B2: 4.34512	Sterimol/B3: 4.70017
Sterimol/B4: 5.14704	Sterimol/L: 13.8651

Surface and Volume Properties
Accessible surface: 517.79	Positive charged surface: 277.342	Negative charged surface: 240.447	Volume: 253.25
Hydrophobic surface: 278.748	Hydrophilic surface: 239.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02380621
NCID-ZINC03589718