MMsINC Database Search


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MMsINC code: MMs02864049

Type: Neutral
Formula: C₅H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C5H11NO4/c6-3(5(9)10)1-2-4(7)8/h3-4,7-8H,1-2,6H2,(H,9,10)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.05463 kcal/mol

Physical Properties
Molecular Weight: 149.146 g/mol	logS: 0.84307	SlogP: -1.5108	Reactive groups: 0

Topological Properties
Globularity: 0.128075	Sterimol/B1: 2.99205	Sterimol/B2: 3.00515	Sterimol/B3: 3.27574
Sterimol/B4: 4.06768	Sterimol/L: 10.7903

Surface and Volume Properties
Accessible surface: 334.618	Positive charged surface: 229.773	Negative charged surface: 104.846	Volume: 133.75
Hydrophobic surface: 88.9217	Hydrophilic surface: 245.6963

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.