MMsINC Database Search


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MMsINC code: MMs02456529

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)=47.9238 kcal/mol

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

Topological Properties
Globularity: 0.221174	Sterimol/B1: 2.39068	Sterimol/B2: 3.90118	Sterimol/B3: 4.52825
Sterimol/B4: 5.68614	Sterimol/L: 11.5005

Surface and Volume Properties
Accessible surface: 406.707	Positive charged surface: 277.668	Negative charged surface: 129.038	Volume: 199.875
Hydrophobic surface: 144.323	Hydrophilic surface: 262.384

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.