MMsINC Database Search


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MMsINC code: MMs02446942

Type: Neutral
Formula: C₉H₁₈N₂O₆

SMILES:

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

InChI:

InChI=1/C9H18N2O6/c1-2-10-9(16)11-5-7(14)6(13)4(3-12)17-8(5)15/h4-8,12-15H,2-3H2,1H3,(H2,10,11,16)/t4-,5+,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8163 kcal/mol

Physical Properties
Molecular Weight: 250.251 g/mol	logS: 0.70641	SlogP: -2.8946	Reactive groups: 1

Topological Properties
Globularity: 0.173963	Sterimol/B1: 2.56774	Sterimol/B2: 3.98339	Sterimol/B3: 4.90619
Sterimol/B4: 5.13395	Sterimol/L: 13.8549

Surface and Volume Properties
Accessible surface: 462.497	Positive charged surface: 362.586	Negative charged surface: 99.9114	Volume: 217.25
Hydrophobic surface: 215.367	Hydrophilic surface: 247.13

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: 1

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Ions/Tautomers related molecules: no related molecules available.