MMsINC Database Search


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

MMsINC code: MMs00832234

Type: Neutral
Formula: C₂₀H₁₈FNO₂

SMILES:

Fc1ccc(cc1)-c1n(-c2ccccc2C)c(cc1)CCC(O)=O

InChI:

InChI=1/C20H18FNO2/c1-14-4-2-3-5-18(14)22-17(11-13-20(23)24)10-12-19(22)15-6-8-16(21)9-7-15/h2-10,12H,11,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5569 kcal/mol

Physical Properties
Molecular Weight: 323.367 g/mol	logS: -4.46231	SlogP: 4.60899	Reactive groups: 0

Topological Properties
Globularity: 0.176352	Sterimol/B1: 2.26024	Sterimol/B2: 5.13948	Sterimol/B3: 6.03867
Sterimol/B4: 6.28903	Sterimol/L: 15.566

Surface and Volume Properties
Accessible surface: 547.628	Positive charged surface: 300.008	Negative charged surface: 247.619	Volume: 311.75
Hydrophobic surface: 447.196	Hydrophilic surface: 100.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00832235
CHEMDIV-ZINC00094799