MMsINC Database Search


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

MMsINC code: MMs02688415

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(OC)=O

InChI:

InChI=1/C19H19NO5/c1-23-14-10-8-13(9-11-14)12-16(19(22)25-3)20-18(21)15-6-4-5-7-17(15)24-2/h4-12H,1-3H3,(H,20,21)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.988 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.37921	SlogP: 2.6477	Reactive groups: 0

Topological Properties
Globularity: 0.0325984	Sterimol/B1: 2.50652	Sterimol/B2: 4.23091	Sterimol/B3: 4.75775
Sterimol/B4: 5.73949	Sterimol/L: 18.0901

Surface and Volume Properties
Accessible surface: 602.122	Positive charged surface: 424.101	Negative charged surface: 178.021	Volume: 324.625
Hydrophobic surface: 535.993	Hydrophilic surface: 66.129

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.