MMsINC Database Search


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

MMsINC code: MMs03067390

Type: Neutral
Formula: C₁₈H₁₆FNO₂

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

InChI=1/C18H16FNO2/c1-2-11-4-3-5-14-15(10-16(21)22)18(20-17(11)14)12-6-8-13(19)9-7-12/h3-9,20H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7378 kcal/mol

Physical Properties
Molecular Weight: 297.329 g/mol	logS: -5.0715	SlogP: 4.16344	Reactive groups: 0

Topological Properties
Globularity: 0.095231	Sterimol/B1: 2.01114	Sterimol/B2: 2.8812	Sterimol/B3: 4.38662
Sterimol/B4: 7.59107	Sterimol/L: 13.6923

Surface and Volume Properties
Accessible surface: 516.788	Positive charged surface: 287.111	Negative charged surface: 226.874	Volume: 282.25
Hydrophobic surface: 401.122	Hydrophilic surface: 115.666

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03067391
PUBCHEM-ZINC03742469