MMsINC Database Search


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MMsINC code: MMs00482119

Type: Neutral
Formula: C₆H₁₁NO₃

SMILES:

O(C(=O)C(NC(=O)C)C)C

InChI:

InChI=1/C6H11NO3/c1-4(6(9)10-3)7-5(2)8/h4H,1-3H3,(H,7,8)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8709 kcal/mol

Physical Properties
Molecular Weight: 145.158 g/mol	logS: -0.50585	SlogP: -0.316	Reactive groups: 0

Topological Properties
Globularity: 0.0737754	Sterimol/B1: 2.0658	Sterimol/B2: 2.5579	Sterimol/B3: 3.4404
Sterimol/B4: 4.97069	Sterimol/L: 11.8085

Surface and Volume Properties
Accessible surface: 345.341	Positive charged surface: 244.587	Negative charged surface: 100.755	Volume: 141.375
Hydrophobic surface: 240.042	Hydrophilic surface: 105.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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.