MMsINC Database Search


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MMsINC code: MMs03686245

Type: Neutral
Formula: C₇H₁₃NO₇

SMILES:

O1C(CO)C(O)C(OC(=O)N)C(O)C1O

InChI:

InChI=1/C7H13NO7/c8-7(13)15-5-3(10)2(1-9)14-6(12)4(5)11/h2-6,9-12H,1H2,(H2,8,13)/t2-,3+,4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8146 kcal/mol

Physical Properties
Molecular Weight: 223.181 g/mol	logS: 0.69203	SlogP: -3.1184	Reactive groups: 0

Topological Properties
Globularity: 0.28051	Sterimol/B1: 3.01905	Sterimol/B2: 3.92695	Sterimol/B3: 3.94974
Sterimol/B4: 4.83076	Sterimol/L: 11.4795

Surface and Volume Properties
Accessible surface: 391.698	Positive charged surface: 297.783	Negative charged surface: 93.9151	Volume: 179.125
Hydrophobic surface: 108.534	Hydrophilic surface: 283.164

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.