MMsINC Database Search


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MMsINC code: MMs01449851

Type: Neutral
Formula: C₁₆H₂₀N₂O₈

SMILES:

O1CCCC1CNC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H20N2O8/c1-23-13-6-11(12(18(21)22)7-14(13)24-2)16(20)26-9-15(19)17-8-10-4-3-5-25-10/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.745 kcal/mol

Physical Properties
Molecular Weight: 368.342 g/mol	logS: -3.52519	SlogP: 1.064	Reactive groups: 0

Topological Properties
Globularity: 0.0161433	Sterimol/B1: 2.54061	Sterimol/B2: 3.25227	Sterimol/B3: 3.31611
Sterimol/B4: 8.89532	Sterimol/L: 20.4793

Surface and Volume Properties
Accessible surface: 638.659	Positive charged surface: 461.094	Negative charged surface: 177.565	Volume: 320
Hydrophobic surface: 461.418	Hydrophilic surface: 177.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.