MMsINC Database Search


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

MMsINC code: MMs03067380

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

InChI=1/C22H25NO4/c1-4-14-8-7-9-16-17(13-20(24)25)22(23-21(14)16)15-10-11-18(26-5-2)19(12-15)27-6-3/h7-12,23H,4-6,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0148 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.5317	SlogP: 4.82174	Reactive groups: 0

Topological Properties
Globularity: 0.101279	Sterimol/B1: 3.33369	Sterimol/B2: 3.55717	Sterimol/B3: 5.19225
Sterimol/B4: 8.60126	Sterimol/L: 16.8978

Surface and Volume Properties
Accessible surface: 673.692	Positive charged surface: 449.993	Negative charged surface: 220.173	Volume: 366.5
Hydrophobic surface: 495.205	Hydrophilic surface: 178.487

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03067381
PUBCHEM-ZINC03742463