MMsINC Database Search


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MMsINC code: MMs03404845

Type: Neutral
Formula: C₇H₁₅NO₅

SMILES:

OC1C(O)C(NC1C(O)CO)CO

InChI:

InChI=1/C7H15NO5/c9-1-3-6(12)7(13)5(8-3)4(11)2-10/h3-13H,1-2H2/t3-,4-,5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0622 kcal/mol

Physical Properties
Molecular Weight: 193.199 g/mol	logS: 1.50638	SlogP: -3.6059	Reactive groups: 0

Topological Properties
Globularity: 0.148737	Sterimol/B1: 2.95656	Sterimol/B2: 3.23253	Sterimol/B3: 3.24135
Sterimol/B4: 5.12103	Sterimol/L: 10.7866

Surface and Volume Properties
Accessible surface: 383.251	Positive charged surface: 303.75	Negative charged surface: 79.5013	Volume: 172
Hydrophobic surface: 148.099	Hydrophilic surface: 235.152

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.