MMsINC Database Search


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MMsINC code: MMs02443110

Type: Neutral
Formula: C₈H₁₆N₂O₅

SMILES:

O1CC(O)C(NC(=O)NC)C(O)C1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6038 kcal/mol

Physical Properties
Molecular Weight: 220.225 g/mol	logS: 0.4859	SlogP: -1.9915	Reactive groups: 1

Topological Properties
Globularity: 0.0779096	Sterimol/B1: 2.59875	Sterimol/B2: 2.97248	Sterimol/B3: 3.78089
Sterimol/B4: 4.81511	Sterimol/L: 14.2385

Surface and Volume Properties
Accessible surface: 427.109	Positive charged surface: 376.252	Negative charged surface: 50.8576	Volume: 201.5
Hydrophobic surface: 277.005	Hydrophilic surface: 150.104

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.