MMsINC Database Search


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MMsINC code: MMs00005434

Type: Neutral
Formula: C₈H₇NO₄

SMILES:

OC(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4614 kcal/mol

Physical Properties
Molecular Weight: 181.147 g/mol	logS: -2.20598	SlogP: 1.22187	Reactive groups: 0

Topological Properties
Globularity: 0.112394	Sterimol/B1: 2.4829	Sterimol/B2: 2.92843	Sterimol/B3: 3.25221
Sterimol/B4: 6.41034	Sterimol/L: 10.6507

Surface and Volume Properties
Accessible surface: 343.166	Positive charged surface: 163.099	Negative charged surface: 180.067	Volume: 153.375
Hydrophobic surface: 188.829	Hydrophilic surface: 154.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00005435
ACROSORGANICS-ZINC00156503