MMsINC Database Search


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

MMsINC code: MMs01586764

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COc1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4419 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -5.61063	SlogP: 3.55652	Reactive groups: 0

Topological Properties
Globularity: 0.00701897	Sterimol/B1: 2.37702	Sterimol/B2: 2.51204	Sterimol/B3: 2.60063
Sterimol/B4: 7.69843	Sterimol/L: 17.7923

Surface and Volume Properties
Accessible surface: 554.942	Positive charged surface: 296.829	Negative charged surface: 258.114	Volume: 293.875
Hydrophobic surface: 411.887	Hydrophilic surface: 143.055

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.