MMsINC Database Search


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MMsINC code: MMs00792726

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O4/c1-11-6-8-15(9-7-11)22-12(2)16(19)17-13-4-3-5-14(10-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8739 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.02305	SlogP: 3.30922	Reactive groups: 0

Topological Properties
Globularity: 0.0307233	Sterimol/B1: 2.37744	Sterimol/B2: 4.10375	Sterimol/B3: 4.22888
Sterimol/B4: 4.45516	Sterimol/L: 18.6421

Surface and Volume Properties
Accessible surface: 550.006	Positive charged surface: 277.796	Negative charged surface: 272.21	Volume: 278.75
Hydrophobic surface: 406.404	Hydrophilic surface: 143.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.