MMsINC Database Search


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

MMsINC code: MMs01765378

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)C(O)CC)C

InChI:

InChI=1/C17H19NO2/c1-3-16(19)17(20-2)18-14-10-6-4-8-12(14)13-9-5-7-11-15(13)18/h4-11,16-17,19H,3H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.949 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.76528	SlogP: 3.8059	Reactive groups: 0

Topological Properties
Globularity: 0.196859	Sterimol/B1: 2.34344	Sterimol/B2: 5.81613	Sterimol/B3: 6.024
Sterimol/B4: 6.38911	Sterimol/L: 12.8109

Surface and Volume Properties
Accessible surface: 509.626	Positive charged surface: 311.997	Negative charged surface: 185.173	Volume: 275.125
Hydrophobic surface: 457.999	Hydrophilic surface: 51.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.