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MMsINC code: MMs02242838

Type: Ionized
Formula: C₁₁H₈NO₅-

SMILES:

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

InChI:

InChI=1/C11H9NO5/c13-5-7(6-14)12-10(15)8-3-1-2-4-9(8)11(16)17/h1-7H,(H,12,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5127 kcal/mol

Physical Properties
Molecular Weight: 234.187 g/mol	logS: -1.82596	SlogP: -1.4537	Reactive groups: 1

Topological Properties
Globularity: 0.0465053	Sterimol/B1: 2.68502	Sterimol/B2: 2.78502	Sterimol/B3: 3.71465
Sterimol/B4: 6.30245	Sterimol/L: 12.9294

Surface and Volume Properties
Accessible surface: 412.014	Positive charged surface: 198.604	Negative charged surface: 213.41	Volume: 200
Hydrophobic surface: 201.302	Hydrophilic surface: 210.712

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:

MMs02242835
NCID-ZINC01586881