MMsINC Database Search


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MMsINC code: MMs00838746

Type: Ionized
Formula: C₁₁H₉N₂O₄-

SMILES:

O=C1N(CC)C(=O)Nc2c1ccc(c2)C(=O)[O-]

InChI:

InChI=1/C11H10N2O4/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5H,2H2,1H3,(H,12,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.04098 kcal/mol

Physical Properties
Molecular Weight: 233.203 g/mol	logS: -2.38897	SlogP: 0.0577	Reactive groups: 0

Topological Properties
Globularity: 0.0365633	Sterimol/B1: 2.08795	Sterimol/B2: 3.42007	Sterimol/B3: 3.90103
Sterimol/B4: 4.47136	Sterimol/L: 13.7777

Surface and Volume Properties
Accessible surface: 412.37	Positive charged surface: 215.371	Negative charged surface: 196.999	Volume: 198.75
Hydrophobic surface: 204.281	Hydrophilic surface: 208.089

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:

MMs00838745
CHEMDIV-ZINC00202102