MMsINC Database Search


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

MMsINC code: MMs00914125

Type: Neutral
Formula: C₁₅H₁₁F₄NO₂

SMILES:

Fc1c(C(O)=O)c(Nc2cc(ccc2C)C)c(F)c(F)c1F

InChI:

InChI=1/C15H11F4NO2/c1-6-3-4-7(2)8(5-6)20-14-9(15(21)22)10(16)11(17)12(18)13(14)19/h3-5,20H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.596 kcal/mol

Physical Properties
Molecular Weight: 313.25 g/mol	logS: -4.78891	SlogP: 4.30164	Reactive groups: 0

Topological Properties
Globularity: 0.236265	Sterimol/B1: 2.47378	Sterimol/B2: 4.30184	Sterimol/B3: 5.36697
Sterimol/B4: 6.27321	Sterimol/L: 13.0453

Surface and Volume Properties
Accessible surface: 483.298	Positive charged surface: 236.485	Negative charged surface: 246.812	Volume: 255.25
Hydrophobic surface: 387.07	Hydrophilic surface: 96.228

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules

MMs00914126
CHEMDIV-ZINC03651449