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MMsINC code: MMs02901410

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC)c1ccc(NC(=O)c2ccccc2CC(O)=O)cc1

InChI:

InChI=1/C17H17NO4/c1-2-22-14-9-7-13(8-10-14)18-17(21)15-6-4-3-5-12(15)11-16(19)20/h3-10H,2,11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5288 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.76333	SlogP: 2.96467	Reactive groups: 0

Topological Properties
Globularity: 0.0493312	Sterimol/B1: 2.7138	Sterimol/B2: 4.0034	Sterimol/B3: 4.81685
Sterimol/B4: 5.09315	Sterimol/L: 17.0268

Surface and Volume Properties
Accessible surface: 549.844	Positive charged surface: 341.155	Negative charged surface: 208.689	Volume: 284
Hydrophobic surface: 411.785	Hydrophilic surface: 138.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02901411
PUBCHEM-ZINC02562006