MMsINC Database Search


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MMsINC code: MMs02248448

Type: Neutral
Formula: C₅H₁₁NO₄

SMILES:

O1CC(O)C(O)C(N)C1O

InChI:

InChI=1/C5H11NO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1,6H2/t2-,3+,4+,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.089 kcal/mol

Physical Properties
Molecular Weight: 149.146 g/mol	logS: 1.15351	SlogP: -2.6159	Reactive groups: 0

Topological Properties
Globularity: 0.274468	Sterimol/B1: 2.22469	Sterimol/B2: 3.01671	Sterimol/B3: 3.24683
Sterimol/B4: 5.43934	Sterimol/L: 9.09902

Surface and Volume Properties
Accessible surface: 308.03	Positive charged surface: 236.172	Negative charged surface: 71.8578	Volume: 129
Hydrophobic surface: 109.773	Hydrophilic surface: 198.257

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02248449
NCID-ZINC01594072