MMsINC Database Search


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MMsINC code: MMs00025627

Type: Neutral
Formula: C₆H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/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)=60.862 kcal/mol

Physical Properties
Molecular Weight: 179.172 g/mol	logS: 1.35605	SlogP: -3.255	Reactive groups: 0

Topological Properties
Globularity: 0.24788	Sterimol/B1: 3.10518	Sterimol/B2: 3.65672	Sterimol/B3: 3.84493
Sterimol/B4: 4.10638	Sterimol/L: 9.75383

Surface and Volume Properties
Accessible surface: 345.829	Positive charged surface: 265.252	Negative charged surface: 80.5761	Volume: 152.125
Hydrophobic surface: 106.318	Hydrophilic surface: 239.511

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.