MMsINC Database Search


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

MMsINC code: MMs00292822

Type: Neutral
Formula: C₂₀H₁₈FNO₂

SMILES:

Fc1ccc(cc1)C\N=C\C1C(=O)CC(CC1=O)c1ccccc1

InChI:

InChI=1/C20H18FNO2/c21-17-8-6-14(7-9-17)12-22-13-18-19(23)10-16(11-20(18)24)15-4-2-1-3-5-15/h1-9,13,16,18H,10-12H2/b22-13+/t16-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8611 kcal/mol

Physical Properties
Molecular Weight: 323.367 g/mol	logS: -3.81653	SlogP: 3.9949	Reactive groups: 0

Topological Properties
Globularity: 0.0757522	Sterimol/B1: 2.64878	Sterimol/B2: 3.23747	Sterimol/B3: 4.93502
Sterimol/B4: 7.27265	Sterimol/L: 17.2837

Surface and Volume Properties
Accessible surface: 577.486	Positive charged surface: 303.539	Negative charged surface: 273.948	Volume: 312.875
Hydrophobic surface: 473.03	Hydrophilic surface: 104.456

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00292823
ASINEX-ZINC03899612