MMsINC Database Search


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

MMsINC code: MMs01269990

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)CC(NC(=O)C)c1ccccc1)CC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C21H23NO4/c1-14-9-10-15(2)18(11-14)20(24)13-26-21(25)12-19(22-16(3)23)17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9058 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.87555	SlogP: 3.39234	Reactive groups: 1

Topological Properties
Globularity: 0.0434367	Sterimol/B1: 3.21079	Sterimol/B2: 3.39681	Sterimol/B3: 4.12948
Sterimol/B4: 7.60689	Sterimol/L: 18.7238

Surface and Volume Properties
Accessible surface: 655.662	Positive charged surface: 397.807	Negative charged surface: 257.855	Volume: 354.375
Hydrophobic surface: 563.968	Hydrophilic surface: 91.694

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.