MMsINC Database Search


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MMsINC code: MMs00693730

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H14N2O4/c1-11-9-13(7-8-14(11)17(19)20)21-10-15(18)16-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.063 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -4.38239	SlogP: 2.92072	Reactive groups: 0

Topological Properties
Globularity: 0.014629	Sterimol/B1: 2.46293	Sterimol/B2: 2.5206	Sterimol/B3: 3.13831
Sterimol/B4: 5.84357	Sterimol/L: 17.791

Surface and Volume Properties
Accessible surface: 528.195	Positive charged surface: 272.842	Negative charged surface: 255.353	Volume: 263
Hydrophobic surface: 399.856	Hydrophilic surface: 128.339

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