MMsINC Database Search


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

MMsINC code: MMs00676883

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1ccccc1C)c1cc(N2C(=O)C3C(CC=CC3)C2=O)ccc1

InChI:

InChI=1/C22H19NO4/c1-14-7-2-3-10-17(14)22(26)27-16-9-6-8-15(13-16)23-20(24)18-11-4-5-12-19(18)21(23)25/h2-10,13,18-19H,11-12H2,1H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.823 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -4.53657	SlogP: 3.66982	Reactive groups: 0

Topological Properties
Globularity: 0.0667764	Sterimol/B1: 2.24392	Sterimol/B2: 4.64371	Sterimol/B3: 5.96662
Sterimol/B4: 6.35284	Sterimol/L: 18.334

Surface and Volume Properties
Accessible surface: 612.832	Positive charged surface: 357.878	Negative charged surface: 254.954	Volume: 339.375
Hydrophobic surface: 501.283	Hydrophilic surface: 111.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.