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MMsINC code: MMs00752598

Type: Neutral
Formula: C₁₂H₁₅NO₆

SMILES:

O1CC(O)C(O)C(O)C1Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/t8-,9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2441 kcal/mol

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

Topological Properties
Globularity: 0.10769	Sterimol/B1: 2.53604	Sterimol/B2: 3.99208	Sterimol/B3: 4.39937
Sterimol/B4: 4.85964	Sterimol/L: 14.4486

Surface and Volume Properties
Accessible surface: 464.134	Positive charged surface: 299.764	Negative charged surface: 164.37	Volume: 233.625
Hydrophobic surface: 220.706	Hydrophilic surface: 243.428

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

MMs00752599
CHEMBRIDGE-ZINC03156362