MMsINC Database Search


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

MMsINC code: MMs03070486

Type: Ionized
Formula: C₁₆H₁₀F₂NO₂-

SMILES:

Fc1cc(F)ccc1-c1[nH]c2c(cccc2)c1CC(=O)[O-]

InChI:

InChI=1/C16H11F2NO2/c17-9-5-6-11(13(18)7-9)16-12(8-15(20)21)10-3-1-2-4-14(10)19-16/h1-7,19H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8496 kcal/mol

Physical Properties
Molecular Weight: 286.257 g/mol	logS: -4.95124	SlogP: 2.40547	Reactive groups: 0

Topological Properties
Globularity: 0.0787178	Sterimol/B1: 2.93743	Sterimol/B2: 4.26783	Sterimol/B3: 4.4883
Sterimol/B4: 5.46757	Sterimol/L: 14.2246

Surface and Volume Properties
Accessible surface: 472.561	Positive charged surface: 208.661	Negative charged surface: 259.185	Volume: 248.75
Hydrophobic surface: 375.771	Hydrophilic surface: 96.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03070485
PUBCHEM-ZINC03752846