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MMsINC code: MMs03322534

Type: Neutral
Formula: C₇H₁₇NO₅

SMILES:

OC(C(O)C(O)CO)C(O)CNC

InChI:

InChI=1/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7224 kcal/mol

Physical Properties
Molecular Weight: 195.215 g/mol	logS: 1.65522	SlogP: -3.3583	Reactive groups: 0

Topological Properties
Globularity: 0.0731785	Sterimol/B1: 2.9056	Sterimol/B2: 3.08727	Sterimol/B3: 3.40604
Sterimol/B4: 3.81877	Sterimol/L: 14.2877

Surface and Volume Properties
Accessible surface: 400.413	Positive charged surface: 319.461	Negative charged surface: 80.952	Volume: 182.625
Hydrophobic surface: 199.48	Hydrophilic surface: 200.933

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03322535
PUBCHEM-ZINC05605311