MMsINC Database Search


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MMsINC code: MMs00005346

Type: Ionized
Formula: C₇H₄NO₅-

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.536 kcal/mol

Physical Properties
Molecular Weight: 182.111 g/mol	logS: -2.04301	SlogP: -0.3361	Reactive groups: 0

Topological Properties
Globularity: 2.60885e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09756	Sterimol/B3: 3.0762
Sterimol/B4: 5.67918	Sterimol/L: 10.6596

Surface and Volume Properties
Accessible surface: 317.549	Positive charged surface: 108.273	Negative charged surface: 209.276	Volume: 137.5
Hydrophobic surface: 118.684	Hydrophilic surface: 198.865

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00005345
ACROSORGANICS-ZINC00156013