MMsINC Database Search


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MMsINC code: MMs02381296

Type: Neutral
Formula: C₁₁H₁₅N₂O₅+

SMILES:

O1C(CO)C(O)C(O)C1[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8+,9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5788 kcal/mol

Physical Properties
Molecular Weight: 255.25 g/mol	logS: 0.18693	SlogP: -2.22	Reactive groups: 0

Topological Properties
Globularity: 0.0849899	Sterimol/B1: 2.4325	Sterimol/B2: 2.71776	Sterimol/B3: 4.20175
Sterimol/B4: 6.4203	Sterimol/L: 13.9839

Surface and Volume Properties
Accessible surface: 453.641	Positive charged surface: 321.126	Negative charged surface: 132.515	Volume: 224.125
Hydrophobic surface: 184.584	Hydrophilic surface: 269.057

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs02381297
NCID-ZINC03870112