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ACROSORGANICS-ZINC00001872

MMsINC code: MMs00002657

Type: Ionized
Formula: C₆H₄NO₃-

SMILES:

O=C([O-])c1ccc[n+]([O-])c1

InChI:

InChI=1/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2314 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.102 g/mol	logS: -0.68988	SlogP: -1.3165	Reactive groups: 0

Topological Properties
Globularity: 1.45605e-08	Sterimol/B1: 2.09727	Sterimol/B2: 2.09732	Sterimol/B3: 2.44728
Sterimol/B4: 5.29412	Sterimol/L: 9.30407

Surface and Volume Properties
Accessible surface: 285.934	Positive charged surface: 97.3167	Negative charged surface: 188.617	Volume: 116
Hydrophobic surface: 154.819	Hydrophilic surface: 131.115

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:

MMs00002656
ACROSORGANICS-ZINC00001872