MMsINC Database Search


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MMsINC code: MMs02922449

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.371 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -6.03063	SlogP: 4.6181	Reactive groups: 0

Topological Properties
Globularity: 0.0447609	Sterimol/B1: 3.20987	Sterimol/B2: 3.74898	Sterimol/B3: 4.54132
Sterimol/B4: 5.03334	Sterimol/L: 16.8688

Surface and Volume Properties
Accessible surface: 551.894	Positive charged surface: 260.531	Negative charged surface: 291.363	Volume: 293.25
Hydrophobic surface: 441.984	Hydrophilic surface: 109.91

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.