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MMsINC code: MMs01742581

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6604 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.4066	SlogP: 2.12087	Reactive groups: 0

Topological Properties
Globularity: 0.116198	Sterimol/B1: 2.67904	Sterimol/B2: 4.84151	Sterimol/B3: 4.87968
Sterimol/B4: 6.78856	Sterimol/L: 14.5332

Surface and Volume Properties
Accessible surface: 550.302	Positive charged surface: 331.757	Negative charged surface: 218.544	Volume: 286.25
Hydrophobic surface: 422.323	Hydrophilic surface: 127.979

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

MMs01742582
IBS-ZINC00506796