MMsINC Database Search


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MMsINC code: MMs02697285

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H16N2O4/c1-2-12-7-3-4-8-13(12)17-16(19)11-22-15-10-6-5-9-14(15)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.046 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.89761	SlogP: 3.17467	Reactive groups: 0

Topological Properties
Globularity: 0.0220316	Sterimol/B1: 2.32946	Sterimol/B2: 2.52124	Sterimol/B3: 3.43863
Sterimol/B4: 7.50815	Sterimol/L: 15.8713

Surface and Volume Properties
Accessible surface: 535.984	Positive charged surface: 292.482	Negative charged surface: 243.502	Volume: 279.625
Hydrophobic surface: 411.167	Hydrophilic surface: 124.817

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.