MMsINC Database Search


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MMsINC code: MMs02362625

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

O=C([O-])c1cc(cc([N+](=O)[O-])c1C)C

InChI:

InChI=1/C9H9NO4/c1-5-3-7(9(11)12)6(2)8(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1304 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -3.03935	SlogP: 0.57514	Reactive groups: 0

Topological Properties
Globularity: 0.0568056	Sterimol/B1: 2.73417	Sterimol/B2: 2.76901	Sterimol/B3: 5.11228
Sterimol/B4: 5.28122	Sterimol/L: 9.79438

Surface and Volume Properties
Accessible surface: 364.33	Positive charged surface: 150.199	Negative charged surface: 214.131	Volume: 170
Hydrophobic surface: 209.215	Hydrophilic surface: 155.115

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

MMs02362624
NCID-ZINC01752319