MMsINC Database Search


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

MMsINC code: MMs01349028

Type: Tautomer
Formula: C₁₄H₁₁F₂NO₃

SMILES:

FC(F)Oc1ccc(Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C14H11F2NO3/c15-14(16)20-10-7-5-9(6-8-10)17-12-4-2-1-3-11(12)13(18)19/h1-8,14,17H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3386 kcal/mol

Physical Properties
Molecular Weight: 279.242 g/mol	logS: -3.10885	SlogP: 4.1497	Reactive groups: 0

Topological Properties
Globularity: 0.221792	Sterimol/B1: 2.58023	Sterimol/B2: 4.17636	Sterimol/B3: 4.89711
Sterimol/B4: 5.59334	Sterimol/L: 13.4124

Surface and Volume Properties
Accessible surface: 466.121	Positive charged surface: 257.082	Negative charged surface: 209.04	Volume: 240.125
Hydrophobic surface: 285.863	Hydrophilic surface: 180.258

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

MMs01349027
ENAMINE-ZINC03282889