MMsINC Database Search


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MMsINC code: MMs02456303

Type: Neutral
Formula: C₈H₁₅NO₆

SMILES:

O1C(CNC(=O)C)C(O)C(O)C(O)C1O

InChI:

InChI=1/C8H15NO6/c1-3(10)9-2-4-5(11)6(12)7(13)8(14)15-4/h4-8,11-14H,2H2,1H3,(H,9,10)/t4-,5-,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6812 kcal/mol

Physical Properties
Molecular Weight: 221.209 g/mol	logS: 0.86748	SlogP: -3.0776	Reactive groups: 0

Topological Properties
Globularity: 0.0831129	Sterimol/B1: 2.85641	Sterimol/B2: 3.43126	Sterimol/B3: 4.38339
Sterimol/B4: 4.91061	Sterimol/L: 12.9889

Surface and Volume Properties
Accessible surface: 415.223	Positive charged surface: 299.882	Negative charged surface: 115.341	Volume: 191.875
Hydrophobic surface: 186.132	Hydrophilic surface: 229.091

Pharmacophoric Properties
Hydrogen bond donors: 5	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.