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MMsINC code: MMs00914117

Type: Neutral
Formula: C₁₅H₁₁F₄NO₂

SMILES:

Fc1c(C(O)=O)c(Nc2cc(cc(c2)C)C)c(F)c(F)c1F

InChI:

InChI=1/C15H11F4NO2/c1-6-3-7(2)5-8(4-6)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)=73.5011 kcal/mol

Physical Properties
Molecular Weight: 313.25 g/mol	logS: -5.10236	SlogP: 4.30164	Reactive groups: 0

Topological Properties
Globularity: 0.21559	Sterimol/B1: 3.35409	Sterimol/B2: 3.83277	Sterimol/B3: 5.17139
Sterimol/B4: 5.98901	Sterimol/L: 13.5029

Surface and Volume Properties
Accessible surface: 499.762	Positive charged surface: 243.569	Negative charged surface: 256.194	Volume: 255
Hydrophobic surface: 402.588	Hydrophilic surface: 97.174

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

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Ions/Tautomers related molecules

MMs00914118
CHEMDIV-ZINC03651440