MMsINC Database Search


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

MMsINC code: MMs02124775

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(OCC)=O)c1cc(ccc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C19H21NO4/c1-2-23-18(21)14-24-17-10-6-7-15(13-17)11-12-20-19(22)16-8-4-3-5-9-16/h3-10,13H,2,11-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4464 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.14614	SlogP: 2.60097	Reactive groups: 1

Topological Properties
Globularity: 0.0299749	Sterimol/B1: 2.69681	Sterimol/B2: 3.58107	Sterimol/B3: 3.94568
Sterimol/B4: 6.91424	Sterimol/L: 22.1403

Surface and Volume Properties
Accessible surface: 648.623	Positive charged surface: 401.141	Negative charged surface: 247.482	Volume: 325
Hydrophobic surface: 528.998	Hydrophilic surface: 119.625

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.