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MMsINC code: MMs02178898

Type: Neutral
Formula: C₁₄H₁₆N₂O₈

SMILES:

O(C(=O)Cc1cc([N+](=O)[O-])c(cc1[N+](=O)[O-])CC(OCC)=O)CC

InChI:

InChI=1/C14H16N2O8/c1-3-23-13(17)7-9-5-12(16(21)22)10(6-11(9)15(19)20)8-14(18)24-4-2/h5-6H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7447 kcal/mol

Physical Properties
Molecular Weight: 340.288 g/mol	logS: -4.50616	SlogP: 1.71414	Reactive groups: 1

Topological Properties
Globularity: 0.0998818	Sterimol/B1: 2.57714	Sterimol/B2: 4.31083	Sterimol/B3: 5.83844
Sterimol/B4: 6.096	Sterimol/L: 17.2586

Surface and Volume Properties
Accessible surface: 575.471	Positive charged surface: 331.152	Negative charged surface: 244.318	Volume: 287.5
Hydrophobic surface: 343.935	Hydrophilic surface: 231.536

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.