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MMsINC code: MMs02408617

Type: Neutral
Formula: C₆H₁₄N₂O₅

SMILES:

O1C(CO)C(O)C(O)C(N)C1NO

InChI:

InChI=1/C6H14N2O5/c7-3-5(11)4(10)2(1-9)13-6(3)8-12/h2-6,8-12H,1,7H2/t2-,3+,4+,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5871 kcal/mol

Physical Properties
Molecular Weight: 194.187 g/mol	logS: 1.65876	SlogP: -3.2685	Reactive groups: 0

Topological Properties
Globularity: 0.226226	Sterimol/B1: 3.13156	Sterimol/B2: 3.52724	Sterimol/B3: 3.58767
Sterimol/B4: 5.78771	Sterimol/L: 9.36909

Surface and Volume Properties
Accessible surface: 366.563	Positive charged surface: 282.078	Negative charged surface: 84.4844	Volume: 164.375
Hydrophobic surface: 109.812	Hydrophilic surface: 256.751

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02408618
NCID-ZINC04804371