MMsINC Database Search


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MMsINC code: MMs00255269

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

o1c(nc(C(=O)[O-])c1C)-c1ccccc1

InChI:

InChI=1/C11H9NO3/c1-7-9(11(13)14)12-10(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7919 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -3.58123	SlogP: 1.01352	Reactive groups: 0

Topological Properties
Globularity: 0.00739012	Sterimol/B1: 2.37353	Sterimol/B2: 2.37356	Sterimol/B3: 2.48914
Sterimol/B4: 6.34715	Sterimol/L: 12.9855

Surface and Volume Properties
Accessible surface: 400.979	Positive charged surface: 192.608	Negative charged surface: 208.371	Volume: 186.375
Hydrophobic surface: 288.277	Hydrophilic surface: 112.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00255268
ASINEX-ZINC01557455