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ACROSORGANICS-ZINC00001872

MMsINC code: MMs00002656

Type: Neutral
Formula: C₆H₅NO₃

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5837 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.11 g/mol	logS: -0.42943	SlogP: 0.0182	Reactive groups: 0

Topological Properties
Globularity: 2.52202e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09821	Sterimol/B3: 2.66173
Sterimol/B4: 5.44343	Sterimol/L: 9.77365

Surface and Volume Properties
Accessible surface: 295.371	Positive charged surface: 127.29	Negative charged surface: 168.081	Volume: 119.875
Hydrophobic surface: 156.455	Hydrophilic surface: 138.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00002657
ACROSORGANICS-ZINC00001872