MMsINC Database Search


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MMsINC code: MMs00287357

Type: Neutral
Formula: C₁₂H₂₂N₂O₅

SMILES:

O(C(=O)CCCCC(=O)NC(C(=O)NC)CO)CC

InChI:

InChI=1/C12H22N2O5/c1-3-19-11(17)7-5-4-6-10(16)14-9(8-15)12(18)13-2/h9,15H,3-8H2,1-2H3,(H,13,18)(H,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7087 kcal/mol

Physical Properties
Molecular Weight: 274.317 g/mol	logS: -0.6359	SlogP: -0.667	Reactive groups: 1

Topological Properties
Globularity: 0.0274652	Sterimol/B1: 2.63044	Sterimol/B2: 3.66499	Sterimol/B3: 3.75671
Sterimol/B4: 3.9065	Sterimol/L: 20.5276

Surface and Volume Properties
Accessible surface: 571.4	Positive charged surface: 449.149	Negative charged surface: 122.251	Volume: 266.5
Hydrophobic surface: 376.87	Hydrophilic surface: 194.53

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.