MMsINC Database Search


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

MMsINC code: MMs01557800

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O1c2c(cc(C)c(c2)C)C(=CC1=O)COc1ccccc1C#N

InChI:

InChI=1/C19H15NO3/c1-12-7-16-15(9-19(21)23-18(16)8-13(12)2)11-22-17-6-4-3-5-14(17)10-20/h3-9H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9702 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -5.92408	SlogP: 3.55652	Reactive groups: 0

Topological Properties
Globularity: 0.008306	Sterimol/B1: 2.3037	Sterimol/B2: 2.37433	Sterimol/B3: 2.51173
Sterimol/B4: 8.77571	Sterimol/L: 15.9547

Surface and Volume Properties
Accessible surface: 547.607	Positive charged surface: 290.122	Negative charged surface: 257.485	Volume: 295.875
Hydrophobic surface: 405.927	Hydrophilic surface: 141.68

Pharmacophoric Properties
Hydrogen bond donors: 0	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.