MMsINC Database Search


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MMsINC code: MMs02989504

Type: Neutral
Formula: C₅H₁₁NO₃

SMILES:

O(CCNC(OC)=O)C

InChI:

InChI=1/C5H11NO3/c1-8-4-3-6-5(7)9-2/h3-4H2,1-2H3,(H,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.44357 kcal/mol

Physical Properties
Molecular Weight: 133.147 g/mol	logS: 0.01743	SlogP: -0.0112	Reactive groups: 0

Topological Properties
Globularity: 0.0458337	Sterimol/B1: 2.33285	Sterimol/B2: 2.43278	Sterimol/B3: 3.05126
Sterimol/B4: 4.40532	Sterimol/L: 11.9283

Surface and Volume Properties
Accessible surface: 338.921	Positive charged surface: 296.335	Negative charged surface: 42.5864	Volume: 132.5
Hydrophobic surface: 263.388	Hydrophilic surface: 75.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.