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MMsINC code: MMs03135292

Type: Ionized
Formula: C₈H₂₀NO₅+

SMILES:

OC(C(O)C(O)CO)C(O)C[NH+](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/p+1/t5-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4687 kcal/mol

Physical Properties
Molecular Weight: 210.25 g/mol	logS: 1.54866	SlogP: -4.4332	Reactive groups: 0

Topological Properties
Globularity: 0.0883096	Sterimol/B1: 2.72907	Sterimol/B2: 2.96071	Sterimol/B3: 3.60723
Sterimol/B4: 4.2467	Sterimol/L: 14.2835

Surface and Volume Properties
Accessible surface: 422.861	Positive charged surface: 352.887	Negative charged surface: 69.9741	Volume: 205.125
Hydrophobic surface: 206.516	Hydrophilic surface: 216.345

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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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Parent related molecule:

MMs03135291
PUBCHEM-ZINC04566612