MMsINC Database Search


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MMsINC code: MMs00045224

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

o1nc(C)c(C(=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C11H9NO3/c1-7-9(11(13)14)10(15-12-7)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)=24.5851 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -2.96965	SlogP: 1.01352	Reactive groups: 0

Topological Properties
Globularity: 0.0300963	Sterimol/B1: 2.39507	Sterimol/B2: 3.15675	Sterimol/B3: 3.41725
Sterimol/B4: 4.41878	Sterimol/L: 12.5332

Surface and Volume Properties
Accessible surface: 389.272	Positive charged surface: 186.836	Negative charged surface: 202.436	Volume: 184.25
Hydrophobic surface: 286.063	Hydrophilic surface: 103.209

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:

MMs00045223
APOLLO-ZINC00158938