MMsINC Database Search


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MMsINC code: MMs02444573

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5422 kcal/mol

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

Topological Properties
Globularity: 0.16445	Sterimol/B1: 2.31505	Sterimol/B2: 2.97357	Sterimol/B3: 3.24443
Sterimol/B4: 5.02084	Sterimol/L: 11.2115

Surface and Volume Properties
Accessible surface: 334.991	Positive charged surface: 273.687	Negative charged surface: 61.3037	Volume: 147.625
Hydrophobic surface: 156.946	Hydrophilic surface: 178.045

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.