MMsINC Database Search


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

MMsINC code: MMs01431577

Type: Neutral
Formula: C₂₂H₂₇NO₆

SMILES:

O(CC(OCC(=O)c1cc(n(CCC)c1C)C)=O)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C22H27NO6/c1-6-9-23-14(2)10-18(15(23)3)19(25)12-29-22(26)13-28-20-8-7-17(16(4)24)11-21(20)27-5/h7-8,10-11H,6,9,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.878 kcal/mol

Physical Properties
Molecular Weight: 401.459 g/mol	logS: -3.79832	SlogP: 3.79744	Reactive groups: 1

Topological Properties
Globularity: 0.0107117	Sterimol/B1: 2.49414	Sterimol/B2: 3.62948	Sterimol/B3: 3.71621
Sterimol/B4: 6.93107	Sterimol/L: 22.9049

Surface and Volume Properties
Accessible surface: 733.832	Positive charged surface: 482.229	Negative charged surface: 251.602	Volume: 393.25
Hydrophobic surface: 571.081	Hydrophilic surface: 162.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.