MMsINC Database Search


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

MMsINC code: MMs00766206

Type: Ionized
Formula: C₁₄H₁₂F₂NO₃-

SMILES:

Fc1cc(NC(=O)C2CC=CCC2C(=O)[O-])ccc1F

InChI:

InChI=1/C14H13F2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.20843 kcal/mol

Physical Properties
Molecular Weight: 280.25 g/mol	logS: -2.36468	SlogP: 1.2356	Reactive groups: 0

Topological Properties
Globularity: 0.0994591	Sterimol/B1: 2.63022	Sterimol/B2: 3.4847	Sterimol/B3: 3.63882
Sterimol/B4: 6.46221	Sterimol/L: 13.1947

Surface and Volume Properties
Accessible surface: 455.548	Positive charged surface: 236.21	Negative charged surface: 219.338	Volume: 238.875
Hydrophobic surface: 342.793	Hydrophilic surface: 112.755

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

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:

MMs00766205
CHEMBRIDGE-ZINC04197665