MMsINC Database Search


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

MMsINC code: MMs01445835

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H23NO4/c1-14(23)15-7-11-18(12-8-15)22-19(24)13-26-20(25)16-5-9-17(10-6-16)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.146 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -6.09489	SlogP: 3.9822	Reactive groups: 0

Topological Properties
Globularity: 0.0200269	Sterimol/B1: 3.2308	Sterimol/B2: 3.24524	Sterimol/B3: 3.97851
Sterimol/B4: 6.31247	Sterimol/L: 20.8976

Surface and Volume Properties
Accessible surface: 650.884	Positive charged surface: 391.413	Negative charged surface: 259.471	Volume: 351.375
Hydrophobic surface: 472.933	Hydrophilic surface: 177.951

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.