MMsINC Database Search


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

MMsINC code: MMs00625536

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC(OC)=O)c1cc(NC(=O)Cc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.309 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.87489	SlogP: 2.41957	Reactive groups: 1

Topological Properties
Globularity: 0.0371933	Sterimol/B1: 2.9975	Sterimol/B2: 3.49791	Sterimol/B3: 4.07547
Sterimol/B4: 5.34768	Sterimol/L: 19.9724

Surface and Volume Properties
Accessible surface: 579.18	Positive charged surface: 380.722	Negative charged surface: 198.459	Volume: 287.375
Hydrophobic surface: 483.768	Hydrophilic surface: 95.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.