MMsINC Database Search


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MMsINC code: MMs00694804

Type: Neutral
Formula: C₉H₁₈N₂O₄

SMILES:

O(CC)C(=O)NC(CNC(OCC)=O)C

InChI:

InChI=1/C9H18N2O4/c1-4-14-8(12)10-6-7(3)11-9(13)15-5-2/h7H,4-6H2,1-3H3,(H,10,12)(H,11,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.4025 kcal/mol

Physical Properties
Molecular Weight: 218.253 g/mol	logS: -1.07095	SlogP: 0.8671	Reactive groups: 0

Topological Properties
Globularity: 0.0426096	Sterimol/B1: 2.70432	Sterimol/B2: 2.8161	Sterimol/B3: 3.15832
Sterimol/B4: 7.69426	Sterimol/L: 14.847

Surface and Volume Properties
Accessible surface: 489.216	Positive charged surface: 364.061	Negative charged surface: 125.155	Volume: 213.75
Hydrophobic surface: 307.561	Hydrophilic surface: 181.655

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