MMsINC Database Search


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MMsINC code: MMs02198639

Type: Ionized
Formula: C₁₃H₁₁N₂O₄-

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCC(=O)[O-])c1C

InChI:

InChI=1/C13H12N2O4/c1-8-11(13(18)14-7-10(16)17)12(15-19-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1815 kcal/mol

Physical Properties
Molecular Weight: 259.241 g/mol	logS: -3.14222	SlogP: 0.12972	Reactive groups: 0

Topological Properties
Globularity: 0.0413057	Sterimol/B1: 2.56969	Sterimol/B2: 2.71144	Sterimol/B3: 3.04016
Sterimol/B4: 7.14071	Sterimol/L: 13.8508

Surface and Volume Properties
Accessible surface: 468.691	Positive charged surface: 228.582	Negative charged surface: 240.109	Volume: 233.375
Hydrophobic surface: 321.597	Hydrophilic surface: 147.094

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:

MMs02198638
NANOSIN-ZINC01515982