MMsINC Database Search


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MMsINC code: MMs00125506

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1

InChI:

InChI=1/C12H9NO4/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2072 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -3.59587	SlogP: 3.0927	Reactive groups: 0

Topological Properties
Globularity: 0.0903177	Sterimol/B1: 3.09686	Sterimol/B2: 3.62667	Sterimol/B3: 3.63544
Sterimol/B4: 5.33306	Sterimol/L: 14.4827

Surface and Volume Properties
Accessible surface: 426.565	Positive charged surface: 201.009	Negative charged surface: 225.556	Volume: 203.875
Hydrophobic surface: 293.128	Hydrophilic surface: 133.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.