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MMsINC code: MMs02813261

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

Oc1ccc(cc1)CC(=O)NC(CCC(O)=O)C(O)=O

InChI:

InChI=1/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2109 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -1.3059	SlogP: 0.36887	Reactive groups: 0

Topological Properties
Globularity: 0.0548143	Sterimol/B1: 2.76002	Sterimol/B2: 3.24319	Sterimol/B3: 3.72169
Sterimol/B4: 6.89105	Sterimol/L: 15.8077

Surface and Volume Properties
Accessible surface: 518.443	Positive charged surface: 317.299	Negative charged surface: 201.143	Volume: 250.25
Hydrophobic surface: 248.832	Hydrophilic surface: 269.611

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02813262
PUBCHEM-ZINC01530234