MMsINC Database Search


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MMsINC code: MMs02456526

Type: Neutral
Formula: C₉H₁₄N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1CCC(=O)NC1=O

InChI:

InChI=1/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7137 kcal/mol

Physical Properties
Molecular Weight: 246.219 g/mol	logS: 0.519	SlogP: -2.6327	Reactive groups: 0

Topological Properties
Globularity: 0.105898	Sterimol/B1: 2.63379	Sterimol/B2: 3.05511	Sterimol/B3: 3.48061
Sterimol/B4: 5.5553	Sterimol/L: 12.5131

Surface and Volume Properties
Accessible surface: 420.007	Positive charged surface: 310.557	Negative charged surface: 109.45	Volume: 204
Hydrophobic surface: 184.859	Hydrophilic surface: 235.148

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.