MMsINC Database Search


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MMsINC code: MMs00482626

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

O(C(=O)CCC(N)C(O)=O)CC

InChI:

InChI=1/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3938 kcal/mol

Physical Properties
Molecular Weight: 175.184 g/mol	logS: -0.09681	SlogP: -0.2584	Reactive groups: 1

Topological Properties
Globularity: 0.0513943	Sterimol/B1: 2.75344	Sterimol/B2: 3.06136	Sterimol/B3: 3.46031
Sterimol/B4: 3.59783	Sterimol/L: 13.3819

Surface and Volume Properties
Accessible surface: 393.198	Positive charged surface: 275.977	Negative charged surface: 117.221	Volume: 164.875
Hydrophobic surface: 185.099	Hydrophilic surface: 208.099

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.