MMsINC Database Search


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MMsINC code: MMs01586905

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O(CC(=O)c1cc(n(C)c1C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H16N2O4/c1-10-8-12(11(2)16(10)3)14(18)9-21-15-7-5-4-6-13(15)17(19)20/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3843 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.28875	SlogP: 3.17104	Reactive groups: 0

Topological Properties
Globularity: 0.010781	Sterimol/B1: 2.27523	Sterimol/B2: 2.50774	Sterimol/B3: 2.5116
Sterimol/B4: 7.12644	Sterimol/L: 15.4248

Surface and Volume Properties
Accessible surface: 522.448	Positive charged surface: 298.6	Negative charged surface: 223.849	Volume: 270.125
Hydrophobic surface: 410.056	Hydrophilic surface: 112.392

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.