MMsINC Database Search


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MMsINC code: MMs02476363

Type: Neutral
Formula: C₁₆H₁₄N₂O₈

SMILES:

O(C(=O)c1c2c(cccc2C(OCC)=O)c([N+](=O)[O-])c([N+](=O)[O-])c1)
CC

InChI:

InChI=1/C16H14N2O8/c1-3-25-15(19)10-7-5-6-9-13(10)11(16(20)26-4-2)8-12(17(21)22)14(9)18(23)24/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.981 kcal/mol

Physical Properties
Molecular Weight: 362.294 g/mol	logS: -6.2611	SlogP: 3.0096	Reactive groups: 0

Topological Properties
Globularity: 0.102764	Sterimol/B1: 2.47065	Sterimol/B2: 3.14171	Sterimol/B3: 5.17698
Sterimol/B4: 8.1744	Sterimol/L: 14.0849

Surface and Volume Properties
Accessible surface: 550.284	Positive charged surface: 269.773	Negative charged surface: 271.57	Volume: 298.5
Hydrophobic surface: 326.025	Hydrophilic surface: 224.259

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.