MMsINC Database Search


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

MMsINC code: MMs03072031

Type: Ionized
Formula: C₂₀H₁₆F₂NO₂-

SMILES:

Fc1cc(F)ccc1-c1nc2c(cc(cc2)CCCC)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H17F2NO2/c1-2-3-4-12-5-8-18-15(9-12)16(20(24)25)11-19(23-18)14-7-6-13(21)10-17(14)22/h5-11H,2-4H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.199 kcal/mol

Physical Properties
Molecular Weight: 340.349 g/mol	logS: -7.20799	SlogP: 3.88607	Reactive groups: 0

Topological Properties
Globularity: 0.0525188	Sterimol/B1: 2.24336	Sterimol/B2: 4.53064	Sterimol/B3: 5.23051
Sterimol/B4: 5.54816	Sterimol/L: 18.884

Surface and Volume Properties
Accessible surface: 591.616	Positive charged surface: 305.137	Negative charged surface: 277.749	Volume: 314.25
Hydrophobic surface: 470.75	Hydrophilic surface: 120.866

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

Parent related molecule:

MMs03072030
PUBCHEM-ZINC03757457