MMsINC Database Search


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MMsINC code: MMs00364766

Type: Neutral
Formula: C₇H₁₄N₂O₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)N)C1O

InChI:

InChI=1/C7H14N2O6/c8-7(14)9-3-5(12)4(11)2(1-10)15-6(3)13/h2-6,10-13H,1H2,(H3,8,9,14)/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)=29.4627 kcal/mol

Physical Properties
Molecular Weight: 222.197 g/mol	logS: 0.92763	SlogP: -3.5454	Reactive groups: 0

Topological Properties
Globularity: 0.121573	Sterimol/B1: 2.90161	Sterimol/B2: 3.0079	Sterimol/B3: 3.75086
Sterimol/B4: 4.4469	Sterimol/L: 12.6554

Surface and Volume Properties
Accessible surface: 395.911	Positive charged surface: 299.25	Negative charged surface: 96.6609	Volume: 182
Hydrophobic surface: 103.428	Hydrophilic surface: 292.483

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.