MMsINC Database Search


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MMsINC code: MMs03086655

Type: Neutral
Formula: C₁₃H₁₇NO₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1ccccc1C(O)=O

InChI:

InChI=1/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-4-2-1-3-6(7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/t8-,9+,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.903 kcal/mol

Physical Properties
Molecular Weight: 299.279 g/mol	logS: -0.51279	SlogP: -1.4034	Reactive groups: 0

Topological Properties
Globularity: 0.299727	Sterimol/B1: 3.45976	Sterimol/B2: 4.93514	Sterimol/B3: 5.22102
Sterimol/B4: 5.84991	Sterimol/L: 12.8723

Surface and Volume Properties
Accessible surface: 497.349	Positive charged surface: 337.195	Negative charged surface: 160.154	Volume: 255.75
Hydrophobic surface: 241.276	Hydrophilic surface: 256.073

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

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Ions/Tautomers related molecules

MMs03086656
PUBCHEM-ZINC03998815