MMsINC Database Search


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

MMsINC code: MMs02570607

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(C(C(OCCCC)=O)C)c1ccc(cc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C22H27NO4/c1-4-6-15-26-22(25)16(3)27-19-13-11-18(12-14-19)21(24)23-20-10-8-7-9-17(20)5-2/h7-14,16H,4-6,15H2,1-3H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.93 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -5.86052	SlogP: 4.61187	Reactive groups: 0

Topological Properties
Globularity: 0.0295704	Sterimol/B1: 2.91991	Sterimol/B2: 3.21232	Sterimol/B3: 4.58483
Sterimol/B4: 7.48873	Sterimol/L: 22.4653

Surface and Volume Properties
Accessible surface: 703.384	Positive charged surface: 447.579	Negative charged surface: 255.805	Volume: 376.75
Hydrophobic surface: 570.073	Hydrophilic surface: 133.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.