MMsINC Database Search


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

MMsINC code: MMs02121507

Type: Neutral
Formula: C₂₃H₁₈ClF₂NO₂

SMILES:

Clc1cccc(F)c1COc1ccc(cc1)\C=C\C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C23H18ClF2NO2/c24-21-2-1-3-22(26)20(21)15-29-19-11-6-16(7-12-19)8-13-23(28)27-14-17-4-9-18(25)10-5-17/h1-13H,14-15H2,(H,27,28)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9496 kcal/mol

Physical Properties
Molecular Weight: 413.851 g/mol	logS: -6.94726	SlogP: 6.0596	Reactive groups: 0

Topological Properties
Globularity: 0.0342512	Sterimol/B1: 3.74104	Sterimol/B2: 3.86162	Sterimol/B3: 4.74884
Sterimol/B4: 6.59972	Sterimol/L: 21.9305

Surface and Volume Properties
Accessible surface: 702.6	Positive charged surface: 333.206	Negative charged surface: 369.394	Volume: 373.125
Hydrophobic surface: 638.167	Hydrophilic surface: 64.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.