MMsINC Database Search


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

MMsINC code: MMs01083656

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(OCC)=O

InChI:

InChI=1/C19H19NO4/c1-3-24-19(22)17(13-14-9-11-16(23-2)12-10-14)20-18(21)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,20,21)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.397 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.65604	SlogP: 3.0292	Reactive groups: 0

Topological Properties
Globularity: 0.0556649	Sterimol/B1: 3.31259	Sterimol/B2: 3.53303	Sterimol/B3: 5.3456
Sterimol/B4: 7.43776	Sterimol/L: 16.4406

Surface and Volume Properties
Accessible surface: 590.756	Positive charged surface: 371.317	Negative charged surface: 219.44	Volume: 318.75
Hydrophobic surface: 496.532	Hydrophilic surface: 94.224

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.