MMsINC Database Search


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

MMsINC code: MMs01179844

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)CCC(=O)N(CC)c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-2-19(15-6-4-3-5-7-15)18(20)11-9-14-8-10-16-17(12-14)22-13-21-16/h3-8,10,12H,2,9,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1019 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.47458	SlogP: 3.40097	Reactive groups: 0

Topological Properties
Globularity: 0.0872902	Sterimol/B1: 2.03711	Sterimol/B2: 2.53299	Sterimol/B3: 5.08073
Sterimol/B4: 5.79703	Sterimol/L: 17.6894

Surface and Volume Properties
Accessible surface: 559.695	Positive charged surface: 356.298	Negative charged surface: 203.397	Volume: 294.5
Hydrophobic surface: 458.791	Hydrophilic surface: 100.904

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.