MMsINC Database Search


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

MMsINC code: MMs02693084

Type: Neutral
Formula: C₁₉H₂₅NO₃

SMILES:

O(C)c1c(cccc1OC)C(=O)NC1C2CC3CC1CC(C2)C3

InChI:

InChI=1/C19H25NO3/c1-22-16-5-3-4-15(18(16)23-2)19(21)20-17-13-7-11-6-12(9-13)10-14(17)8-11/h3-5,11-14,17H,6-10H2,1-2H3,(H,20,21)/t11-,12+,13-,14+,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2938 kcal/mol

Physical Properties
Molecular Weight: 315.413 g/mol	logS: -4.33281	SlogP: 3.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0720061	Sterimol/B1: 3.75227	Sterimol/B2: 4.00726	Sterimol/B3: 4.60335
Sterimol/B4: 5.38273	Sterimol/L: 16.1365

Surface and Volume Properties
Accessible surface: 545.482	Positive charged surface: 432.775	Negative charged surface: 112.707	Volume: 311.5
Hydrophobic surface: 513.144	Hydrophilic surface: 32.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.