MMsINC Database Search


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MMsINC code: MMs02442989

Type: Neutral
Formula: C₁₀H₁₈N₂O₅

SMILES:

O1C2OC(OC2C(NC(=O)NC)C1CO)(C)C

InChI:

InChI=1/C10H18N2O5/c1-10(2)16-7-6(12-9(14)11-3)5(4-13)15-8(7)17-10/h5-8,13H,4H2,1-3H3,(H2,11,12,14)/t5-,6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3935 kcal/mol

Physical Properties
Molecular Weight: 246.263 g/mol	logS: -0.7185	SlogP: -0.8473	Reactive groups: 1

Topological Properties
Globularity: 0.087117	Sterimol/B1: 2.55145	Sterimol/B2: 4.44878	Sterimol/B3: 4.7444
Sterimol/B4: 5.2462	Sterimol/L: 13.9184

Surface and Volume Properties
Accessible surface: 461.366	Positive charged surface: 356.68	Negative charged surface: 104.686	Volume: 225.375
Hydrophobic surface: 263.578	Hydrophilic surface: 197.788

Pharmacophoric Properties
Hydrogen bond donors: 3	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.