MMsINC Database Search


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MMsINC code: MMs03078765

Type: Ionized
Formula: C₁₀H₈NO₄-

SMILES:

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

InChI:

InChI=1/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4776 kcal/mol

Physical Properties
Molecular Weight: 206.177 g/mol	logS: -1.88023	SlogP: -0.8394	Reactive groups: 0

Topological Properties
Globularity: 0.02456	Sterimol/B1: 2.55738	Sterimol/B2: 2.58707	Sterimol/B3: 2.82728
Sterimol/B4: 6.11764	Sterimol/L: 13.0882

Surface and Volume Properties
Accessible surface: 388.027	Positive charged surface: 190.184	Negative charged surface: 197.843	Volume: 181.75
Hydrophobic surface: 182.173	Hydrophilic surface: 205.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03078764
PUBCHEM-ZINC03869666