MMsINC Database Search


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MMsINC code: MMs02667744

Type: Neutral
Formula: C₉H₅NO₄

SMILES:

O1C=CC(=O)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C9H5NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9014 kcal/mol

Physical Properties
Molecular Weight: 191.142 g/mol	logS: -3.27202	SlogP: 1.6836	Reactive groups: 1

Topological Properties
Globularity: 1.09185e-06	Sterimol/B1: 2.09862	Sterimol/B2: 2.1012	Sterimol/B3: 3.1054
Sterimol/B4: 5.49971	Sterimol/L: 11.4952

Surface and Volume Properties
Accessible surface: 348.573	Positive charged surface: 130.838	Negative charged surface: 217.736	Volume: 158.125
Hydrophobic surface: 222.64	Hydrophilic surface: 125.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.