MMsINC Database Search


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MMsINC code: MMs00016082

Type: Neutral
Formula: C₈H₁₅NO₆

SMILES:

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

InChI:

InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/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)=64.0785 kcal/mol

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

Topological Properties
Globularity: 0.0910033	Sterimol/B1: 2.98312	Sterimol/B2: 3.25899	Sterimol/B3: 4.22762
Sterimol/B4: 4.8465	Sterimol/L: 12.9246

Surface and Volume Properties
Accessible surface: 410.037	Positive charged surface: 298.14	Negative charged surface: 111.897	Volume: 191
Hydrophobic surface: 186.295	Hydrophilic surface: 223.742

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.