MMsINC Database Search


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MMsINC code: MMs00448767

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

O(C(C(N)C(O)=O)(C)C)C

InChI:

InChI=1/C6H13NO3/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6873 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: -0.0748	SlogP: -0.1767	Reactive groups: 0

Topological Properties
Globularity: 0.411101	Sterimol/B1: 2.37918	Sterimol/B2: 2.51243	Sterimol/B3: 4.85043
Sterimol/B4: 5.01443	Sterimol/L: 8.43112

Surface and Volume Properties
Accessible surface: 324.953	Positive charged surface: 241.796	Negative charged surface: 83.1563	Volume: 144.375
Hydrophobic surface: 158.921	Hydrophilic surface: 166.032

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.