MMsINC Database Search


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MMsINC code: MMs02390177

Type: Neutral
Formula: C₈H₁₇NO₆

SMILES:

OC(C(NC(=O)C)CO)C(O)C(O)CO

InChI:

InChI=1/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8396 kcal/mol

Physical Properties
Molecular Weight: 223.225 g/mol	logS: 1.24223	SlogP: -3.4416	Reactive groups: 0

Topological Properties
Globularity: 0.109371	Sterimol/B1: 2.21946	Sterimol/B2: 3.19087	Sterimol/B3: 3.36949
Sterimol/B4: 6.75167	Sterimol/L: 12.1939

Surface and Volume Properties
Accessible surface: 425.859	Positive charged surface: 308.02	Negative charged surface: 117.839	Volume: 201.5
Hydrophobic surface: 200.905	Hydrophilic surface: 224.954

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: no related molecules available.