MMsINC Database Search


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

MMsINC code: MMs01718040

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

o1c2c(nc1/C(=C/c1cc3c(cc(OC)cc3)cc1)/CC(O)=O)cccc2

InChI:

InChI=1/C22H17NO4/c1-26-18-9-8-15-10-14(6-7-16(15)12-18)11-17(13-21(24)25)22-23-19-4-2-3-5-20(19)27-22/h2-12H,13H2,1H3,(H,24,25)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.883 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.9096	SlogP: 5.0049	Reactive groups: 0

Topological Properties
Globularity: 0.017632	Sterimol/B1: 2.87105	Sterimol/B2: 3.34014	Sterimol/B3: 4.42327
Sterimol/B4: 5.76082	Sterimol/L: 20.0243

Surface and Volume Properties
Accessible surface: 613.226	Positive charged surface: 363.285	Negative charged surface: 240.068	Volume: 336.875
Hydrophobic surface: 493.315	Hydrophilic surface: 119.911

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01718041
ENAMINE-ZINC07001014