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NCID-ZINC01601272

MMsINC code: MMs02254250

Type: Ionized
Formula: C₇H₆NO₃-

SMILES:

O=C([O-])c1ccccc1NO

InChI:

InChI=1/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6806 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.129 g/mol	logS: -1.139	SlogP: -0.1488	Reactive groups: 0

Topological Properties
Globularity: 0.0122533	Sterimol/B1: 2.10072	Sterimol/B2: 2.24968	Sterimol/B3: 3.81224
Sterimol/B4: 5.26079	Sterimol/L: 9.27247

Surface and Volume Properties
Accessible surface: 309.748	Positive charged surface: 147.264	Negative charged surface: 162.484	Volume: 132.5
Hydrophobic surface: 160.728	Hydrophilic surface: 149.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02254249
NCID-ZINC01601272