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MMsINC code: MMs03449080

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccc(NC(CC(=O)c2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C17H17NO4/c1-22-14-9-7-13(8-10-14)18-15(17(20)21)11-16(19)12-5-3-2-4-6-12/h2-10,15,18H,11H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2083 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.20873	SlogP: 2.8333	Reactive groups: 0

Topological Properties
Globularity: 0.0650785	Sterimol/B1: 2.33273	Sterimol/B2: 3.68715	Sterimol/B3: 5.11829
Sterimol/B4: 6.97008	Sterimol/L: 17.4788

Surface and Volume Properties
Accessible surface: 553.399	Positive charged surface: 339.591	Negative charged surface: 213.808	Volume: 287.5
Hydrophobic surface: 424.136	Hydrophilic surface: 129.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03449081
PUBCHEM-ZINC05930398