MMsINC Database Search


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MMsINC code: MMs00094486

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C)c1ccccc1CC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO4/c1-21-14-9-5-2-6-11(14)10-15(18)17-13-8-4-3-7-12(13)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4383 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.43612	SlogP: 2.57457	Reactive groups: 0

Topological Properties
Globularity: 0.10964	Sterimol/B1: 2.267	Sterimol/B2: 2.52264	Sterimol/B3: 5.43034
Sterimol/B4: 6.33249	Sterimol/L: 14.333

Surface and Volume Properties
Accessible surface: 522.784	Positive charged surface: 337.822	Negative charged surface: 184.962	Volume: 267.375
Hydrophobic surface: 407.122	Hydrophilic surface: 115.662

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

MMs00094487
ASINEX-ZINC00226992