MMsINC Database Search


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

MMsINC code: MMs01478827

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)NCCC(C)C

InChI:

InChI=1/C21H23NO4/c1-15(2)12-13-22-19(23)14-26-21(25)18-11-7-6-10-17(18)20(24)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6187 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.57141	SlogP: 3.2367	Reactive groups: 0

Topological Properties
Globularity: 0.0415247	Sterimol/B1: 3.84547	Sterimol/B2: 4.49193	Sterimol/B3: 5.0374
Sterimol/B4: 7.1821	Sterimol/L: 17.9721

Surface and Volume Properties
Accessible surface: 657.341	Positive charged surface: 407.14	Negative charged surface: 250.201	Volume: 352.375
Hydrophobic surface: 516.818	Hydrophilic surface: 140.523

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.