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MMsINC code: MMs03425678

Type: Ionized
Formula: C₁₁H₅NO₄-2

SMILES:

O=C([O-])c1c2c(ncc1C(=O)[O-])cccc2

InChI:

InChI=1/C11H7NO4/c13-10(14)7-5-12-8-4-2-1-3-6(8)9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2096 kcal/mol

Physical Properties
Molecular Weight: 215.164 g/mol	logS: -2.43312	SlogP: -1.0382	Reactive groups: 0

Topological Properties
Globularity: 0.0274808	Sterimol/B1: 2.73302	Sterimol/B2: 2.96691	Sterimol/B3: 3.68655
Sterimol/B4: 5.0126	Sterimol/L: 11.5584

Surface and Volume Properties
Accessible surface: 376.361	Positive charged surface: 143.925	Negative charged surface: 226.9	Volume: 180.25
Hydrophobic surface: 199.136	Hydrophilic surface: 177.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03425677
PUBCHEM-ZINC05875694