MMsINC Database Search


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MMsINC code: MMs03079617

Type: Neutral
Formula: C₆H₁₃NO₄

SMILES:

OC1C(NCC1O)C(O)CO

InChI:

InChI=1/C6H13NO4/c8-2-4(10)5-6(11)3(9)1-7-5/h3-11H,1-2H2/t3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2187 kcal/mol

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 1.30384	SlogP: -2.9668	Reactive groups: 0

Topological Properties
Globularity: 0.181606	Sterimol/B1: 2.30797	Sterimol/B2: 2.65951	Sterimol/B3: 3.80592
Sterimol/B4: 5.22476	Sterimol/L: 10.6324

Surface and Volume Properties
Accessible surface: 339.604	Positive charged surface: 265.43	Negative charged surface: 74.1738	Volume: 149.125
Hydrophobic surface: 138.287	Hydrophilic surface: 201.317

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.