MMsINC Database Search


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MMsINC code: MMs02478835

Type: Neutral
Formula: C₁₂H₂₃NO₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(NCCC1O)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/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)=103.107 kcal/mol

Physical Properties
Molecular Weight: 309.315 g/mol	logS: 1.1923	SlogP: -4.1134	Reactive groups: 0

Topological Properties
Globularity: 0.232595	Sterimol/B1: 2.87386	Sterimol/B2: 3.24424	Sterimol/B3: 5.35556
Sterimol/B4: 5.79373	Sterimol/L: 12.7639

Surface and Volume Properties
Accessible surface: 517.401	Positive charged surface: 427.831	Negative charged surface: 89.5706	Volume: 268.75
Hydrophobic surface: 253.172	Hydrophilic surface: 264.229

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02478836
NCID-ZINC05600034