MMsINC Database Search


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

MMsINC code: MMs00498488

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(CCN1C(O)(c2c(cccc2)C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19NO3/c24-21-19-13-7-8-14-20(19)22(25,17-9-3-1-4-10-17)23(21)15-16-26-18-11-5-2-6-12-18/h1-14,25H,15-16H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6686 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.01346	SlogP: 3.7263	Reactive groups: 0

Topological Properties
Globularity: 0.22969	Sterimol/B1: 2.33404	Sterimol/B2: 4.31858	Sterimol/B3: 4.55981
Sterimol/B4: 9.56827	Sterimol/L: 14.3928

Surface and Volume Properties
Accessible surface: 593.428	Positive charged surface: 335.563	Negative charged surface: 257.865	Volume: 337.125
Hydrophobic surface: 545.938	Hydrophilic surface: 47.49

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.