MMsINC Database Search


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

MMsINC code: MMs01178975

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1c2cc(ccc2OC1)CCC(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C20H23NO3/c1-15(2)21(13-17-6-4-3-5-7-17)20(22)11-9-16-8-10-18-19(12-16)24-14-23-18/h3-8,10,12,15H,9,11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.891 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.74583	SlogP: 4.05147	Reactive groups: 0

Topological Properties
Globularity: 0.109505	Sterimol/B1: 2.39341	Sterimol/B2: 4.00234	Sterimol/B3: 5.63044
Sterimol/B4: 6.58813	Sterimol/L: 16.295

Surface and Volume Properties
Accessible surface: 585.839	Positive charged surface: 382.538	Negative charged surface: 203.301	Volume: 328.25
Hydrophobic surface: 472.383	Hydrophilic surface: 113.456

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.