MMsINC Database Search


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MMsINC code: MMs03226623

Type: Neutral
Formula: C₉H₁₇NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1OC

InChI:

InChI=1/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/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)=67.0521 kcal/mol

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

Topological Properties
Globularity: 0.0761004	Sterimol/B1: 2.80385	Sterimol/B2: 3.29095	Sterimol/B3: 4.51774
Sterimol/B4: 5.83297	Sterimol/L: 12.8453

Surface and Volume Properties
Accessible surface: 440.12	Positive charged surface: 339.171	Negative charged surface: 100.949	Volume: 210.25
Hydrophobic surface: 264.391	Hydrophilic surface: 175.729

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.