MMsINC Database Search


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MMsINC code: MMs03427903

Type: Neutral
Formula: C₈H₁₆N₂O₅

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1N

InChI:

InChI=1/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/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)=50.5774 kcal/mol

Physical Properties
Molecular Weight: 220.225 g/mol	logS: 0.97358	SlogP: -3.1112	Reactive groups: 0

Topological Properties
Globularity: 0.101633	Sterimol/B1: 3.3721	Sterimol/B2: 3.47086	Sterimol/B3: 3.58431
Sterimol/B4: 4.69988	Sterimol/L: 12.9161

Surface and Volume Properties
Accessible surface: 410.261	Positive charged surface: 296.155	Negative charged surface: 114.106	Volume: 192.25
Hydrophobic surface: 179.766	Hydrophilic surface: 230.495

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.