MMsINC Database Search


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MMsINC code: MMs00076417

Type: Ionized
Formula: C₁₁H₉N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)N(c2c1cccc2)C

InChI:

InChI=1/C11H10N2O4/c1-12-8-5-3-2-4-7(8)10(16)13(11(12)17)6-9(14)15/h2-5H,6H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6168 kcal/mol

Physical Properties
Molecular Weight: 233.203 g/mol	logS: -1.98221	SlogP: -0.5515	Reactive groups: 0

Topological Properties
Globularity: 0.0612626	Sterimol/B1: 2.20357	Sterimol/B2: 2.48296	Sterimol/B3: 3.78376
Sterimol/B4: 7.33924	Sterimol/L: 12.7187

Surface and Volume Properties
Accessible surface: 403.518	Positive charged surface: 225.567	Negative charged surface: 177.951	Volume: 202.25
Hydrophobic surface: 253.94	Hydrophilic surface: 149.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00076416
ASINEX-ZINC00109670