MMsINC Database Search


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

MMsINC code: MMs01882760

Type: Neutral
Formula: C₂₄H₁₉FO₄

SMILES:

Fc1ccc(cc1)\C=C\C(=O)c1cc(ccc1OC(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C24H19FO4/c1-16-3-14-23(29-24(27)18-7-11-20(28-2)12-8-18)21(15-16)22(26)13-6-17-4-9-19(25)10-5-17/h3-15H,1-2H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.421 kcal/mol

Physical Properties
Molecular Weight: 390.41 g/mol	logS: -6.89685	SlogP: 5.25802	Reactive groups: 1

Topological Properties
Globularity: 0.0458296	Sterimol/B1: 2.43534	Sterimol/B2: 3.05115	Sterimol/B3: 4.26923
Sterimol/B4: 11.7389	Sterimol/L: 18.1083

Surface and Volume Properties
Accessible surface: 681.21	Positive charged surface: 376.692	Negative charged surface: 304.518	Volume: 371
Hydrophobic surface: 626.735	Hydrophilic surface: 54.475

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.