MMsINC Database Search


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

MMsINC code: MMs01410521

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)C=O)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C20H19NO4/c22-12-14-8-10-16(11-9-14)20(24)25-13-19(23)21-18-7-3-5-15-4-1-2-6-17(15)18/h1-2,4,6,8-12,18H,3,5,7,13H2,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.288 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.61405	SlogP: 2.94517	Reactive groups: 1

Topological Properties
Globularity: 0.0484078	Sterimol/B1: 2.45619	Sterimol/B2: 2.69752	Sterimol/B3: 4.53907
Sterimol/B4: 7.26037	Sterimol/L: 18.4921

Surface and Volume Properties
Accessible surface: 605.112	Positive charged surface: 369.487	Negative charged surface: 235.625	Volume: 322
Hydrophobic surface: 466.661	Hydrophilic surface: 138.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.