MMsINC Database Search


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

MMsINC code: MMs03068195

Type: Ionized
Formula: C₂₀H₁₉FNO₂-

SMILES:

Fc1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(=O)[O-]

InChI:

InChI=1/C20H20FNO2/c1-3-12(2)13-8-9-18-15(10-13)16(11-19(23)24)20(22-18)14-6-4-5-7-17(14)21/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5523 kcal/mol

Physical Properties
Molecular Weight: 324.375 g/mol	logS: -6.67584	SlogP: 3.77987	Reactive groups: 0

Topological Properties
Globularity: 0.0683945	Sterimol/B1: 2.83538	Sterimol/B2: 4.63674	Sterimol/B3: 4.99801
Sterimol/B4: 5.38136	Sterimol/L: 17.2265

Surface and Volume Properties
Accessible surface: 580.028	Positive charged surface: 317.089	Negative charged surface: 257.828	Volume: 320.75
Hydrophobic surface: 444.683	Hydrophilic surface: 135.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs03068194
PUBCHEM-ZINC03746064