MMsINC Database Search


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MMsINC code: MMs01512072

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)c1cc([N+](=O)[O-])c(cc1)C)C

InChI:

InChI=1/C16H16N2O4/c1-10-4-7-15(22-3)13(8-10)17-16(19)12-6-5-11(2)14(9-12)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)=107.462 kcal/mol

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

Topological Properties
Globularity: 0.0213355	Sterimol/B1: 1.99506	Sterimol/B2: 2.36029	Sterimol/B3: 3.65518
Sterimol/B4: 8.82432	Sterimol/L: 15.1954

Surface and Volume Properties
Accessible surface: 536.597	Positive charged surface: 308.868	Negative charged surface: 227.729	Volume: 278.25
Hydrophobic surface: 426.725	Hydrophilic surface: 109.872

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.