MMsINC Database Search


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MMsINC code: MMs01577656

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C16H16N2O5/c1-10-8-13(11(2)17(10)3)15(19)9-23-16(20)12-6-4-5-7-14(12)18(21)22/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7384 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.6201	SlogP: 2.94904	Reactive groups: 0

Topological Properties
Globularity: 0.0362251	Sterimol/B1: 2.29952	Sterimol/B2: 2.56751	Sterimol/B3: 4.19934
Sterimol/B4: 6.65433	Sterimol/L: 17.0004

Surface and Volume Properties
Accessible surface: 561.866	Positive charged surface: 312.856	Negative charged surface: 249.01	Volume: 290.875
Hydrophobic surface: 422.896	Hydrophilic surface: 138.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.