MMsINC Database Search


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MMsINC code: MMs02472259

Type: Ionized
Formula: C₅H₁₂NO₄+

SMILES:

O1CC(O)C(O)C([NH3+])C1O

InChI:

InChI=1/C5H11NO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1,6H2/p+1/t2-,3-,4+,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2041 kcal/mol

Physical Properties
Molecular Weight: 150.154 g/mol	logS: 1.1779	SlogP: -3.3327	Reactive groups: 0

Topological Properties
Globularity: 0.190149	Sterimol/B1: 2.62222	Sterimol/B2: 2.85851	Sterimol/B3: 2.99627
Sterimol/B4: 5.33048	Sterimol/L: 9.08351

Surface and Volume Properties
Accessible surface: 308.196	Positive charged surface: 252.132	Negative charged surface: 56.0643	Volume: 132.625
Hydrophobic surface: 108.802	Hydrophilic surface: 199.394

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02472258
NCID-ZINC05541926