MMsINC Database Search


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MMsINC code: MMs00715064

Type: Neutral
Formula: C₉H₁₈N₂O₄

SMILES:

O(C(=O)NCC(CNC(OC)=O)(C)C)C

InChI:

InChI=1/C9H18N2O4/c1-9(2,5-10-7(12)14-3)6-11-8(13)15-4/h5-6H2,1-4H3,(H,10,12)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.11921 kcal/mol

Physical Properties
Molecular Weight: 218.253 g/mol	logS: -0.69463	SlogP: 0.7246	Reactive groups: 0

Topological Properties
Globularity: 0.0546965	Sterimol/B1: 2.11499	Sterimol/B2: 2.37475	Sterimol/B3: 4.44042
Sterimol/B4: 4.87448	Sterimol/L: 16.6776

Surface and Volume Properties
Accessible surface: 458.85	Positive charged surface: 357.84	Negative charged surface: 101.009	Volume: 214.625
Hydrophobic surface: 309.648	Hydrophilic surface: 149.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.