MMsINC Database Search


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

MMsINC code: MMs00647321

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(CC(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C22H23NO5/c1-14(2)17-9-8-16(12-15(17)3)28-13-20(24)27-11-10-23-21(25)18-6-4-5-7-19(18)22(23)26/h4-9,12,14H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8307 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -6.1659	SlogP: 3.33662	Reactive groups: 1

Topological Properties
Globularity: 0.0544488	Sterimol/B1: 2.41073	Sterimol/B2: 4.0033	Sterimol/B3: 5.52881
Sterimol/B4: 7.28402	Sterimol/L: 17.9585

Surface and Volume Properties
Accessible surface: 679.613	Positive charged surface: 422.308	Negative charged surface: 257.305	Volume: 366
Hydrophobic surface: 523.475	Hydrophilic surface: 156.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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.