MMsINC Database Search


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

MMsINC code: MMs00412297

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

o1cccc1\C=C/C(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H21NO4/c1-25-18-9-5-16(6-10-18)22(17-7-11-19(26-2)12-8-17)23-21(24)14-13-20-4-3-15-27-20/h3-15,22H,1-2H3,(H,23,24)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.052 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.42496	SlogP: 4.3113	Reactive groups: 0

Topological Properties
Globularity: 0.151239	Sterimol/B1: 3.34414	Sterimol/B2: 3.64591	Sterimol/B3: 4.85726
Sterimol/B4: 9.55877	Sterimol/L: 17.3525

Surface and Volume Properties
Accessible surface: 645.156	Positive charged surface: 422.166	Negative charged surface: 222.99	Volume: 355.625
Hydrophobic surface: 600.977	Hydrophilic surface: 44.179

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.