MMsINC Database Search


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MMsINC code: MMs02454030

Type: Neutral
Formula: C₁₁H₁₈N₂O₅

SMILES:

O1C2C3OCC(NC(=O)NC)C3OC2OC1(C)C

InChI:

InChI=1/C11H18N2O5/c1-11(2)17-8-7-6(16-9(8)18-11)5(4-15-7)13-10(14)12-3/h5-9H,4H2,1-3H3,(H2,12,13,14)/t5-,6-,7+,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.041 kcal/mol

Physical Properties
Molecular Weight: 258.274 g/mol	logS: -1.21252	SlogP: -0.4408	Reactive groups: 1

Topological Properties
Globularity: 0.0946763	Sterimol/B1: 2.1952	Sterimol/B2: 2.55424	Sterimol/B3: 4.73001
Sterimol/B4: 5.9925	Sterimol/L: 14.3827

Surface and Volume Properties
Accessible surface: 467.99	Positive charged surface: 367.472	Negative charged surface: 100.518	Volume: 232
Hydrophobic surface: 309.442	Hydrophilic surface: 158.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.