MMsINC Database Search


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MMsINC code: MMs03427775

Type: Neutral
Formula: C₉H₁₇NO₆

SMILES:

O1C(COC)C(O)C(O)C(NC(=O)C)C1O

InChI:

InChI=1/C9H17NO6/c1-4(11)10-6-8(13)7(12)5(3-15-2)16-9(6)14/h5-9,12-14H,3H2,1-2H3,(H,10,11)/t5-,6-,7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8109 kcal/mol

Physical Properties
Molecular Weight: 235.236 g/mol	logS: 0.5223	SlogP: -2.4235	Reactive groups: 0

Topological Properties
Globularity: 0.065831	Sterimol/B1: 3.06934	Sterimol/B2: 3.12477	Sterimol/B3: 3.811
Sterimol/B4: 4.83854	Sterimol/L: 14.1827

Surface and Volume Properties
Accessible surface: 443.665	Positive charged surface: 347.327	Negative charged surface: 96.3382	Volume: 210.5
Hydrophobic surface: 270.269	Hydrophilic surface: 173.396

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.