MMsINC Database Search


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MMsINC code: MMs02478836

Type: Ionized
Formula: C₁₂H₂₄NO₈+

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C([NH2+]CCC1O)CO

InChI:

InChI=1/C12H23NO8/c14-3-5-11(6(16)1-2-13-5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/p+1/t5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9751 kcal/mol

Physical Properties
Molecular Weight: 310.323 g/mol	logS: 1.21669	SlogP: -5.1396	Reactive groups: 0

Topological Properties
Globularity: 0.179226	Sterimol/B1: 3.2028	Sterimol/B2: 3.31548	Sterimol/B3: 4.79564
Sterimol/B4: 6.38046	Sterimol/L: 12.9307

Surface and Volume Properties
Accessible surface: 499.158	Positive charged surface: 392.391	Negative charged surface: 106.767	Volume: 270.5
Hydrophobic surface: 250.626	Hydrophilic surface: 248.532

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 1
Chiral centers: 8

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02478835
NCID-ZINC05600034