MMsINC Database Search


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

MMsINC code: MMs01271755

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(c1cc(ccc1)C(=O)NCc1ccccc1OC)c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-24-20-13-6-5-8-17(20)15-22-21(23)16-9-7-12-19(14-16)25-18-10-3-2-4-11-18/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9598 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.132	SlogP: 4.6839	Reactive groups: 0

Topological Properties
Globularity: 0.0785935	Sterimol/B1: 2.26053	Sterimol/B2: 3.62542	Sterimol/B3: 4.98762
Sterimol/B4: 6.89362	Sterimol/L: 18.346

Surface and Volume Properties
Accessible surface: 621.243	Positive charged surface: 380.851	Negative charged surface: 240.392	Volume: 330.5
Hydrophobic surface: 573.903	Hydrophilic surface: 47.34

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.