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MMsINC code: MMs00695123

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C17H17NO4/c19-16(20)11-15(14-9-5-2-6-10-14)18-17(21)22-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5669 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.25349	SlogP: 3.4907	Reactive groups: 0

Topological Properties
Globularity: 0.0780162	Sterimol/B1: 2.87406	Sterimol/B2: 4.14353	Sterimol/B3: 4.81726
Sterimol/B4: 6.92611	Sterimol/L: 15.4206

Surface and Volume Properties
Accessible surface: 567.211	Positive charged surface: 329.574	Negative charged surface: 237.638	Volume: 287.25
Hydrophobic surface: 428.828	Hydrophilic surface: 138.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00695124
CHEMBRIDGE-ZINC01734297