MMsINC Database Search


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MMsINC code: MMs02444098

Type: Neutral
Formula: C₉H₁₈N₂O₆

SMILES:

O1C(CNC(=O)NC)C(O)C(O)C(O)C1OC

InChI:

InChI=1/C9H18N2O6/c1-10-9(15)11-3-4-5(12)6(13)7(14)8(16-2)17-4/h4-8,12-14H,3H2,1-2H3,(H2,10,11,15)/t4-,5+,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6535 kcal/mol

Physical Properties
Molecular Weight: 250.251 g/mol	logS: 0.68844	SlogP: -2.6306	Reactive groups: 1

Topological Properties
Globularity: 0.0749558	Sterimol/B1: 3.15236	Sterimol/B2: 3.32848	Sterimol/B3: 4.1187
Sterimol/B4: 5.77029	Sterimol/L: 13.8694

Surface and Volume Properties
Accessible surface: 468.971	Positive charged surface: 400.548	Negative charged surface: 68.4231	Volume: 221
Hydrophobic surface: 274.296	Hydrophilic surface: 194.675

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.