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MMsINC code: MMs00318355

Type: Ionized
Formula: C₁₄H₁₃N₂O₄-

SMILES:

O(C)c1ccc(OC)cc1Nc1ncccc1C(=O)[O-]

InChI:

InChI=1/C14H14N2O4/c1-19-9-5-6-12(20-2)11(8-9)16-13-10(14(17)18)4-3-7-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6154 kcal/mol

Physical Properties
Molecular Weight: 273.268 g/mol	logS: -2.38893	SlogP: 1.2059	Reactive groups: 0

Topological Properties
Globularity: 0.0097706	Sterimol/B1: 2.38833	Sterimol/B2: 2.38906	Sterimol/B3: 2.5673
Sterimol/B4: 8.85275	Sterimol/L: 13.1789

Surface and Volume Properties
Accessible surface: 488.007	Positive charged surface: 344.485	Negative charged surface: 143.522	Volume: 250.75
Hydrophobic surface: 389.947	Hydrophilic surface: 98.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00318354
ASINEX-ZINC04216349