MMsINC Database Search


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MMsINC code: MMs03421385

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C6H13NO3/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4696 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.05064	SlogP: -0.1751	Reactive groups: 0

Topological Properties
Globularity: 0.072075	Sterimol/B1: 2.56895	Sterimol/B2: 2.79233	Sterimol/B3: 3.27039
Sterimol/B4: 4.26075	Sterimol/L: 12.2034

Surface and Volume Properties
Accessible surface: 357.543	Positive charged surface: 260.742	Negative charged surface: 96.8004	Volume: 146.875
Hydrophobic surface: 183.595	Hydrophilic surface: 173.948

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.