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MMsINC code: MMs03762445

Type: Ionized
Formula: C₁₂H₁₃N₂O₄-

SMILES:

OC1c2nc(cc(c2C=CC1N)C(O)C)C(=O)[O-]

InChI:

InChI=1/C12H14N2O4/c1-5(15)7-4-9(12(17)18)14-10-6(7)2-3-8(13)11(10)16/h2-5,8,11,15-16H,13H2,1H3,(H,17,18)/p-1/t5-,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9155 kcal/mol

Physical Properties
Molecular Weight: 249.246 g/mol	logS: -0.85126	SlogP: -0.9231	Reactive groups: 0

Topological Properties
Globularity: 0.0721863	Sterimol/B1: 2.16486	Sterimol/B2: 2.56351	Sterimol/B3: 3.95468
Sterimol/B4: 8.19973	Sterimol/L: 11.5895

Surface and Volume Properties
Accessible surface: 439.151	Positive charged surface: 263.848	Negative charged surface: 175.303	Volume: 222.625
Hydrophobic surface: 173.875	Hydrophilic surface: 265.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03762444
PUBCHEM-ZINC06487598