MMsINC Database Search


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MMsINC code: MMs02393725

Type: Neutral
Formula: C₉H₁₇NO₆

SMILES:

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

InChI:

InChI=1/C9H17NO6/c1-2-5(12)10-6-8(14)7(13)4(3-11)16-9(6)15/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)/t4-,6+,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.127 kcal/mol

Physical Properties
Molecular Weight: 235.236 g/mol	logS: 0.66571	SlogP: -2.6875	Reactive groups: 0

Topological Properties
Globularity: 0.205512	Sterimol/B1: 2.98672	Sterimol/B2: 3.84489	Sterimol/B3: 4.44161
Sterimol/B4: 4.44397	Sterimol/L: 12.9097

Surface and Volume Properties
Accessible surface: 434.141	Positive charged surface: 326.62	Negative charged surface: 107.522	Volume: 207.25
Hydrophobic surface: 202.029	Hydrophilic surface: 232.112

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.