MMsINC Database Search


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

MMsINC code: MMs01987996

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CCCC(=O)Nc1ccc(OC)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C19H23NO3/c1-14-6-11-18(15(2)13-14)23-12-4-5-19(21)20-16-7-9-17(22-3)10-8-16/h6-11,13H,4-5,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1938 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.20015	SlogP: 4.10974	Reactive groups: 0

Topological Properties
Globularity: 0.0124808	Sterimol/B1: 2.97641	Sterimol/B2: 3.00557	Sterimol/B3: 3.0569
Sterimol/B4: 5.70205	Sterimol/L: 21.8541

Surface and Volume Properties
Accessible surface: 636.522	Positive charged surface: 436.047	Negative charged surface: 200.474	Volume: 323.625
Hydrophobic surface: 581.347	Hydrophilic surface: 55.175

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.