MMsINC Database Search


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MMsINC code: MMs02408619

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.751 kcal/mol

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

Topological Properties
Globularity: 0.228255	Sterimol/B1: 3.05446	Sterimol/B2: 3.77607	Sterimol/B3: 4.04304
Sterimol/B4: 4.49145	Sterimol/L: 10.0859

Surface and Volume Properties
Accessible surface: 362.924	Positive charged surface: 275.711	Negative charged surface: 87.2124	Volume: 162.625
Hydrophobic surface: 112.801	Hydrophilic surface: 250.123

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: no related molecules available.