MMsINC Database Search


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

MMsINC code: MMs00285357

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)Nc1ccccc1OC

InChI:

InChI=1/C17H15NO4/c1-20-14-5-3-2-4-13(14)18-17(19)9-7-12-6-8-15-16(10-12)22-11-21-15/h2-10H,11H2,1H3,(H,18,19)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.223 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.86617	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 0.00997474	Sterimol/B1: 2.37414	Sterimol/B2: 2.53693	Sterimol/B3: 2.91639
Sterimol/B4: 7.38372	Sterimol/L: 18.0981

Surface and Volume Properties
Accessible surface: 549.386	Positive charged surface: 352.477	Negative charged surface: 196.91	Volume: 279.625
Hydrophobic surface: 445.841	Hydrophilic surface: 103.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.