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MMsINC code: MMs03960479

Type: Ionized
Formula: C₁₃H₁₁N₂O₄-

SMILES:

O=C/1N(CC)C(=O)N\C\1=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H12N2O4/c1-2-15-11(16)10(14-13(15)19)7-8-3-5-9(6-4-8)12(17)18/h3-7H,2H2,1H3,(H,14,19)(H,17,18)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3898 kcal/mol

Physical Properties
Molecular Weight: 259.241 g/mol	logS: -2.93082	SlogP: -0.0373	Reactive groups: 0

Topological Properties
Globularity: 0.0410427	Sterimol/B1: 2.53013	Sterimol/B2: 2.61179	Sterimol/B3: 3.39821
Sterimol/B4: 5.90937	Sterimol/L: 14.8048

Surface and Volume Properties
Accessible surface: 475.342	Positive charged surface: 256.429	Negative charged surface: 218.913	Volume: 233.875
Hydrophobic surface: 262.75	Hydrophilic surface: 212.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03960478
VITASM-ZINC04723281