MMsINC Database Search


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

MMsINC code: MMs01591468

Type: Neutral
Formula: C₂₂H₁₉NO₆

SMILES:

o1cccc1CNC(=O)COC(=O)c1cc(ccc1)-c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C22H19NO6/c1-15(24)29-19-9-7-16(8-10-19)17-4-2-5-18(12-17)22(26)28-14-21(25)23-13-20-6-3-11-27-20/h2-12H,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3157 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -6.23855	SlogP: 3.6115	Reactive groups: 0

Topological Properties
Globularity: 0.0116328	Sterimol/B1: 2.553	Sterimol/B2: 3.09164	Sterimol/B3: 3.47869
Sterimol/B4: 7.60931	Sterimol/L: 23.9497

Surface and Volume Properties
Accessible surface: 710.375	Positive charged surface: 375.452	Negative charged surface: 324.023	Volume: 366.125
Hydrophobic surface: 555.182	Hydrophilic surface: 155.193

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.