MMsINC Database Search


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MMsINC code: MMs03226487

Type: Ionized
Formula: C₁₀H₈NO₄-

SMILES:

O=C([O-])c1ccccc1N/C(/O)=C/C=O

InChI:

InChI=1/C10H9NO4/c12-6-5-9(13)11-8-4-2-1-3-7(8)10(14)15/h1-6,11,13H,(H,14,15)/p-1/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8984 kcal/mol

Physical Properties
Molecular Weight: 206.177 g/mol	logS: -1.6796	SlogP: 0.0603	Reactive groups: 1

Topological Properties
Globularity: 0.0230975	Sterimol/B1: 2.25927	Sterimol/B2: 2.71399	Sterimol/B3: 3.45603
Sterimol/B4: 5.89362	Sterimol/L: 12.9774

Surface and Volume Properties
Accessible surface: 387.272	Positive charged surface: 192.54	Negative charged surface: 194.732	Volume: 182.5
Hydrophobic surface: 206.843	Hydrophilic surface: 180.429

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs03226481
PUBCHEM-ZINC05234113