MMsINC Database Search


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MMsINC code: MMs03090360

Type: Neutral
Formula: C₆H₁₃NO₅

SMILES:

OC1C(O)C(NC(O)C1O)CO

InChI:

InChI=1/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1073 kcal/mol

Physical Properties
Molecular Weight: 179.172 g/mol	logS: 1.62565	SlogP: -3.6484	Reactive groups: 0

Topological Properties
Globularity: 0.149762	Sterimol/B1: 2.78511	Sterimol/B2: 3.28681	Sterimol/B3: 4.10489
Sterimol/B4: 4.21642	Sterimol/L: 10.4277

Surface and Volume Properties
Accessible surface: 350.033	Positive charged surface: 269.748	Negative charged surface: 80.2845	Volume: 151.875
Hydrophobic surface: 111.459	Hydrophilic surface: 238.574

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: 0

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Ions/Tautomers related molecules: no related molecules available.