MMsINC Database Search


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

MMsINC code: MMs02687469

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)\C(=C/c1ccccc1)\C)CC

InChI:

InChI=1/C19H19NO3/c1-3-23-19(22)16-11-7-8-12-17(16)20-18(21)14(2)13-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H,20,21)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9203 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.58658	SlogP: 3.9053	Reactive groups: 0

Topological Properties
Globularity: 0.0187137	Sterimol/B1: 2.57395	Sterimol/B2: 2.61977	Sterimol/B3: 3.0766
Sterimol/B4: 9.46757	Sterimol/L: 16.6298

Surface and Volume Properties
Accessible surface: 587.264	Positive charged surface: 352.636	Negative charged surface: 234.628	Volume: 308.5
Hydrophobic surface: 508.695	Hydrophilic surface: 78.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.