MMsINC Database Search


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

MMsINC code: MMs01467774

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C23H21NO5/c1-28-21-12-2-16(3-13-21)14-24-22(26)15-29-23(27)19-6-4-17(5-7-19)18-8-10-20(25)11-9-18/h2-13,25H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.001 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.82189	SlogP: 3.8074	Reactive groups: 0

Topological Properties
Globularity: 0.015609	Sterimol/B1: 2.59923	Sterimol/B2: 3.9221	Sterimol/B3: 4.76153
Sterimol/B4: 4.84308	Sterimol/L: 25.3083

Surface and Volume Properties
Accessible surface: 714.409	Positive charged surface: 428.769	Negative charged surface: 274.883	Volume: 373.75
Hydrophobic surface: 555.293	Hydrophilic surface: 159.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.