MMsINC Database Search


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MMsINC code: MMs02460337

Type: Neutral
Formula: C₈H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C8H16N2O5/c1-9-8(14)10(2)7-6(13)5(12)4(3-11)15-7/h4-7,11-13H,3H2,1-2H3,(H,9,14)/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8021 kcal/mol

Physical Properties
Molecular Weight: 220.225 g/mol	logS: 0.93707	SlogP: -2.3034	Reactive groups: 0

Topological Properties
Globularity: 0.116217	Sterimol/B1: 2.96609	Sterimol/B2: 3.60091	Sterimol/B3: 4.00116
Sterimol/B4: 5.01242	Sterimol/L: 12.1911

Surface and Volume Properties
Accessible surface: 415.809	Positive charged surface: 329.335	Negative charged surface: 86.4744	Volume: 194.125
Hydrophobic surface: 216.394	Hydrophilic surface: 199.415

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.