MMsINC Database Search


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MMsINC code: MMs02508908

Type: Neutral
Formula: C₆H₁₃NO₄

SMILES:

O1C(CO)C(O)C(N)C1OC

InChI:

InChI=1/C6H13NO4/c1-10-6-4(7)5(9)3(2-8)11-6/h3-6,8-9H,2,7H2,1H3/t3-,4+,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5334 kcal/mol

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 0.80833	SlogP: -1.9618	Reactive groups: 0

Topological Properties
Globularity: 0.131498	Sterimol/B1: 2.27844	Sterimol/B2: 2.7042	Sterimol/B3: 3.12395
Sterimol/B4: 6.32991	Sterimol/L: 9.88613

Surface and Volume Properties
Accessible surface: 357.496	Positive charged surface: 303.122	Negative charged surface: 54.3741	Volume: 148.875
Hydrophobic surface: 195.764	Hydrophilic surface: 161.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02508909
NCID-ZINC05882376