MMsINC Database Search


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MMsINC code: MMs03521370

Type: Neutral
Formula: C₁₂H₁₇N₂O₅+

SMILES:

O1C(C(O)C(O)C1CO)c1cc(c[n+](c1)C)C(=O)N

InChI:

InChI=1/C12H16N2O5/c1-14-3-6(2-7(4-14)12(13)18)11-10(17)9(16)8(5-15)19-11/h2-4,8-11,15-17H,5H2,1H3,(H-,13,18)/p+1/t8-,9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3371 kcal/mol

Physical Properties
Molecular Weight: 269.277 g/mol	logS: 0.0941	SlogP: -1.7813	Reactive groups: 0

Topological Properties
Globularity: 0.107604	Sterimol/B1: 2.478	Sterimol/B2: 3.25452	Sterimol/B3: 3.94768
Sterimol/B4: 7.13727	Sterimol/L: 12.3629

Surface and Volume Properties
Accessible surface: 481.303	Positive charged surface: 371.756	Negative charged surface: 109.547	Volume: 241.75
Hydrophobic surface: 181.169	Hydrophilic surface: 300.134

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: no related molecules available.