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ACROSORGANICS-ZINC00156875

MMsINC code: MMs00005503

Type: Ionized
Formula: C₇H₄NO₄-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2312 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.112 g/mol	logS: -2.40496	SlogP: -0.0417	Reactive groups: 0

Topological Properties
Globularity: 2.35617e-08	Sterimol/B1: 2.09726	Sterimol/B2: 2.09749	Sterimol/B3: 2.57166
Sterimol/B4: 5.92273	Sterimol/L: 10.7444

Surface and Volume Properties
Accessible surface: 316.986	Positive charged surface: 99.7851	Negative charged surface: 217.201	Volume: 133.625
Hydrophobic surface: 145.052	Hydrophilic surface: 171.934

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:

MMs00005502
ACROSORGANICS-ZINC00156875