MMsINC Database Search


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MMsINC code: MMs00585902

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H13NO4/c21-19(16-7-4-8-17(13-16)20(22)23)24-18-11-9-15(10-12-18)14-5-2-1-3-6-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.556 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -6.71555	SlogP: 4.481	Reactive groups: 0

Topological Properties
Globularity: 0.0377574	Sterimol/B1: 3.38277	Sterimol/B2: 3.4769	Sterimol/B3: 3.72541
Sterimol/B4: 4.40518	Sterimol/L: 19.2073

Surface and Volume Properties
Accessible surface: 561.145	Positive charged surface: 241.635	Negative charged surface: 309.512	Volume: 292
Hydrophobic surface: 449.954	Hydrophilic surface: 111.191

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.