MMsINC Database Search


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MMsINC code: MMs01511877

Type: Neutral
Formula: C₁₆H₁₁F₄NO

SMILES:

Fc1ccc(cc1)\C=C\C(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H11F4NO/c17-13-6-1-11(2-7-13)3-10-15(22)21-14-8-4-12(5-9-14)16(18,19)20/h1-10H,(H,21,22)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6434 kcal/mol

Physical Properties
Molecular Weight: 309.262 g/mol	logS: -5.21222	SlogP: 4.8079	Reactive groups: 0

Topological Properties
Globularity: 0.0112311	Sterimol/B1: 2.41387	Sterimol/B2: 2.50289	Sterimol/B3: 2.97789
Sterimol/B4: 5.28472	Sterimol/L: 17.8757

Surface and Volume Properties
Accessible surface: 519.891	Positive charged surface: 206.288	Negative charged surface: 313.603	Volume: 260.375
Hydrophobic surface: 372.563	Hydrophilic surface: 147.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.