MMsINC Database Search


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

MMsINC code: MMs01272784

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(OC)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H27NO4/c1-22(2,3)17-10-12-18(13-11-17)27-15-20(24)23-19(21(25)26-4)14-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.507 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -5.86495	SlogP: 3.26337	Reactive groups: 0

Topological Properties
Globularity: 0.0546811	Sterimol/B1: 3.19183	Sterimol/B2: 4.65174	Sterimol/B3: 5.63499
Sterimol/B4: 7.29984	Sterimol/L: 17.7384

Surface and Volume Properties
Accessible surface: 689.542	Positive charged surface: 445.479	Negative charged surface: 244.063	Volume: 377.125
Hydrophobic surface: 564.274	Hydrophilic surface: 125.268

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.