MMsINC Database Search


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

MMsINC code: MMs00704065

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C)c1ccc(-n2c3c(cc(O)c4c3cccc4)c(C(OC)=O)c2C)cc1

InChI:

InChI=1/C22H19NO4/c1-13-20(22(25)27-3)18-12-19(24)16-6-4-5-7-17(16)21(18)23(13)14-8-10-15(26-2)11-9-14/h4-12,24H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.954 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.65408	SlogP: 4.59292	Reactive groups: 0

Topological Properties
Globularity: 0.058051	Sterimol/B1: 1.969	Sterimol/B2: 3.10186	Sterimol/B3: 3.95377
Sterimol/B4: 9.94442	Sterimol/L: 16.3871

Surface and Volume Properties
Accessible surface: 610.708	Positive charged surface: 386.881	Negative charged surface: 208.034	Volume: 343.5
Hydrophobic surface: 516.288	Hydrophilic surface: 94.42

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.