MMsINC Database Search


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

MMsINC code: MMs01407645

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C(OCC(=O)NC(CC)CC)=O

InChI:

InChI=1/C22H27NO4/c1-4-18(5-2)23-21(24)15-27-22(25)19-11-6-7-12-20(19)26-14-17-10-8-9-16(3)13-17/h6-13,18H,4-5,14-15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3356 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -5.28934	SlogP: 4.30202	Reactive groups: 0

Topological Properties
Globularity: 0.0811074	Sterimol/B1: 2.00858	Sterimol/B2: 3.65867	Sterimol/B3: 6.63208
Sterimol/B4: 9.08674	Sterimol/L: 17.5318

Surface and Volume Properties
Accessible surface: 714.493	Positive charged surface: 466.679	Negative charged surface: 247.814	Volume: 376
Hydrophobic surface: 608.63	Hydrophilic surface: 105.863

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.