MMsINC Database Search


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MMsINC code: MMs00482523

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5337 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.2304	SlogP: -0.6485	Reactive groups: 1

Topological Properties
Globularity: 0.0669253	Sterimol/B1: 2.77771	Sterimol/B2: 3.13172	Sterimol/B3: 3.33571
Sterimol/B4: 3.84775	Sterimol/L: 12.0388

Surface and Volume Properties
Accessible surface: 357.444	Positive charged surface: 261.114	Negative charged surface: 96.3309	Volume: 148
Hydrophobic surface: 169.257	Hydrophilic surface: 188.187

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.