MMsINC Database Search


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

MMsINC code: MMs00766211

Type: Neutral
Formula: C₁₄H₁₃F₂NO₃

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)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4766 kcal/mol

Physical Properties
Molecular Weight: 281.258 g/mol	logS: -2.10423	SlogP: 2.5703	Reactive groups: 0

Topological Properties
Globularity: 0.1991	Sterimol/B1: 2.69708	Sterimol/B2: 4.30968	Sterimol/B3: 4.86993
Sterimol/B4: 5.15566	Sterimol/L: 12.3267

Surface and Volume Properties
Accessible surface: 461.935	Positive charged surface: 261.682	Negative charged surface: 200.253	Volume: 240.5
Hydrophobic surface: 339.481	Hydrophilic surface: 122.454

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00766212
CHEMBRIDGE-ZINC04197668