MMsINC Database Search


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

MMsINC code: MMs01928116

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

O\1c2c(ccc(OCc3ccccc3)c2)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C21H15NO3/c23-21-18-9-8-17(24-14-15-5-2-1-3-6-15)12-19(18)25-20(21)11-16-7-4-10-22-13-16/h1-13H,14H2/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.749 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -5.10863	SlogP: 4.5432	Reactive groups: 1

Topological Properties
Globularity: 0.0281966	Sterimol/B1: 3.40391	Sterimol/B2: 3.61303	Sterimol/B3: 3.64808
Sterimol/B4: 7.07961	Sterimol/L: 18.4887

Surface and Volume Properties
Accessible surface: 604.165	Positive charged surface: 356.026	Negative charged surface: 248.139	Volume: 315.875
Hydrophobic surface: 532.943	Hydrophilic surface: 71.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.