MMsINC Database Search


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MMsINC code: MMs02462812

Type: Ionized
Formula: C₉H₁₉N₂O₆+

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C([NH3+])C)C1O

InChI:

InChI=1/C9H18N2O6/c1-3(10)8(15)11-5-7(14)6(13)4(2-12)17-9(5)16/h3-7,9,12-14,16H,2,10H2,1H3,(H,11,15)/p+1/t3-,4+,5+,6-,7+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6195 kcal/mol

Physical Properties
Molecular Weight: 251.259 g/mol	logS: 0.88066	SlogP: -4.4671	Reactive groups: 0

Topological Properties
Globularity: 0.075241	Sterimol/B1: 2.3474	Sterimol/B2: 3.25144	Sterimol/B3: 4.12352
Sterimol/B4: 5.17731	Sterimol/L: 13.854

Surface and Volume Properties
Accessible surface: 448.444	Positive charged surface: 339.568	Negative charged surface: 108.876	Volume: 219.375
Hydrophobic surface: 189.015	Hydrophilic surface: 259.429

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 6

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:

MMs02462811
NCID-ZINC05439366