MMsINC Database Search


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MMsINC code: MMs00617810

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)c1cccc([N+](=O)[O-])c1C)C

InChI:

InChI=1/C16H16N2O4/c1-10-7-8-15(22-3)13(9-10)17-16(19)12-5-4-6-14(11(12)2)18(20)21/h4-9H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.452 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.82987	SlogP: 3.47254	Reactive groups: 0

Topological Properties
Globularity: 0.033093	Sterimol/B1: 2.01801	Sterimol/B2: 2.35656	Sterimol/B3: 3.8456
Sterimol/B4: 8.82178	Sterimol/L: 15.2633

Surface and Volume Properties
Accessible surface: 520.995	Positive charged surface: 306.656	Negative charged surface: 214.339	Volume: 276.625
Hydrophobic surface: 423.901	Hydrophilic surface: 97.094

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.