MMsINC Database Search


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MMsINC code: MMs03860812

Type: Neutral
Formula: C₈H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C8H16N2O6/c1-9-8(15)10-4-6(13)5(12)3(2-11)16-7(4)14/h3-7,11-14H,2H2,1H3,(H2,9,10,15)/t3-,4+,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7553 kcal/mol

Physical Properties
Molecular Weight: 236.224 g/mol	logS: 1.03362	SlogP: -3.2847	Reactive groups: 1

Topological Properties
Globularity: 0.212557	Sterimol/B1: 2.7971	Sterimol/B2: 3.95055	Sterimol/B3: 4.3398
Sterimol/B4: 4.61916	Sterimol/L: 12.6684

Surface and Volume Properties
Accessible surface: 430.04	Positive charged surface: 346.15	Negative charged surface: 83.89	Volume: 200.875
Hydrophobic surface: 190.852	Hydrophilic surface: 239.188

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.