MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00084207

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

o1cccc1C(=O)NC(CC(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H17NO5/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8357 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.30583	SlogP: 2.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0629566	Sterimol/B1: 3.36677	Sterimol/B2: 3.56624	Sterimol/B3: 3.58159
Sterimol/B4: 8.31218	Sterimol/L: 16.6554

Surface and Volume Properties
Accessible surface: 561.082	Positive charged surface: 330.207	Negative charged surface: 230.875	Volume: 281.375
Hydrophobic surface: 402.543	Hydrophilic surface: 158.539

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00084208
ASINEX-ZINC00173281