MMsINC Database Search


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

MMsINC code: MMs01492648

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C23H21NO5/c1-28-21-5-3-2-4-19(21)14-24-22(26)15-29-23(27)18-8-6-16(7-9-18)17-10-12-20(25)13-11-17/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)=106.416 kcal/mol

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

Topological Properties
Globularity: 0.038386	Sterimol/B1: 2.33706	Sterimol/B2: 3.24403	Sterimol/B3: 5.1828
Sterimol/B4: 6.72787	Sterimol/L: 23.3299

Surface and Volume Properties
Accessible surface: 711.378	Positive charged surface: 426.925	Negative charged surface: 271.981	Volume: 373.25
Hydrophobic surface: 564.58	Hydrophilic surface: 146.798

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.