MMsINC Database Search


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MMsINC code: MMs02454031

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)=52.5282 kcal/mol

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

Topological Properties
Globularity: 0.0843515	Sterimol/B1: 2.2566	Sterimol/B2: 3.63991	Sterimol/B3: 4.52909
Sterimol/B4: 4.72153	Sterimol/L: 14.6867

Surface and Volume Properties
Accessible surface: 472.393	Positive charged surface: 363.939	Negative charged surface: 108.454	Volume: 231.25
Hydrophobic surface: 301.388	Hydrophilic surface: 171.005

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.