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MMsINC code: MMs01792092

Type: Neutral
Formula: C₁₂H₁₅NO₆

SMILES:

O1CC(O)C(O)C(O)C1Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-2-6(4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/t8-,9-,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6625 kcal/mol

Physical Properties
Molecular Weight: 269.253 g/mol	logS: -0.71533	SlogP: -0.7643	Reactive groups: 0

Topological Properties
Globularity: 0.0682059	Sterimol/B1: 2.54372	Sterimol/B2: 2.89605	Sterimol/B3: 3.98921
Sterimol/B4: 5.8044	Sterimol/L: 14.94

Surface and Volume Properties
Accessible surface: 469.549	Positive charged surface: 308.942	Negative charged surface: 160.607	Volume: 231.75
Hydrophobic surface: 234.067	Hydrophilic surface: 235.482

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

MMs01792093
IBS-ZINC02128716