MMsINC Database Search


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MMsINC code: MMs00292694

Type: Neutral
Formula: C₁₄H₂₀N₂O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1ccc(OCC)cc1[N+](=O)[O-]

InChI:

InChI=1/C14H20N2O8/c1-2-23-7-3-4-8(9(5-7)16(21)22)15-14-13(20)12(19)11(18)10(6-17)24-14/h3-5,10-15,17-20H,2,6H2,1H3/t10-,11+,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.277 kcal/mol

Physical Properties
Molecular Weight: 344.32 g/mol	logS: -1.71121	SlogP: -0.7947	Reactive groups: 0

Topological Properties
Globularity: 0.122768	Sterimol/B1: 4.23324	Sterimol/B2: 4.75793	Sterimol/B3: 5.25721
Sterimol/B4: 5.41492	Sterimol/L: 15.7544

Surface and Volume Properties
Accessible surface: 566.39	Positive charged surface: 371.42	Negative charged surface: 194.97	Volume: 292.375
Hydrophobic surface: 292.767	Hydrophilic surface: 273.623

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.