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MMsINC code: MMs03135287

Type: Neutral
Formula: C₈H₁₉NO₅

SMILES:

OC(C(O)C(O)CO)C(O)CN(C)C

InChI:

InChI=1/C8H19NO5/c1-9(2)3-5(11)7(13)8(14)6(12)4-10/h5-8,10-14H,3-4H2,1-2H3/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6911 kcal/mol

Physical Properties
Molecular Weight: 209.242 g/mol	logS: 1.52427	SlogP: -3.0161	Reactive groups: 0

Topological Properties
Globularity: 0.0890467	Sterimol/B1: 2.36572	Sterimol/B2: 3.09305	Sterimol/B3: 3.81598
Sterimol/B4: 3.89805	Sterimol/L: 14.305

Surface and Volume Properties
Accessible surface: 416.497	Positive charged surface: 343.963	Negative charged surface: 72.5345	Volume: 200.375
Hydrophobic surface: 239.69	Hydrophilic surface: 176.807

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03135288
PUBCHEM-ZINC04566610