MMsINC Database Search


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MMsINC code: MMs02393411

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O=[N+]([O-])c1cc(cc(C)c1-c1c(cc(cc1[N+](=O)[O-])C)C)C

InChI:

InChI=1/C16H16N2O4/c1-9-5-11(3)15(13(7-9)17(19)20)16-12(4)6-10(2)8-14(16)18(21)22/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.746 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -7.2874	SlogP: 4.40368	Reactive groups: 0

Topological Properties
Globularity: 0.217585	Sterimol/B1: 4.22287	Sterimol/B2: 4.27296	Sterimol/B3: 4.36271
Sterimol/B4: 4.40536	Sterimol/L: 13.9728

Surface and Volume Properties
Accessible surface: 495.53	Positive charged surface: 244.552	Negative charged surface: 250.978	Volume: 277.75
Hydrophobic surface: 375.637	Hydrophilic surface: 119.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.