MMsINC Database Search


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MMsINC code: MMs02127010

Type: Neutral
Formula: C₁₃H₈F₃NO

SMILES:

Fc1cccc(F)c1C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C13H8F3NO/c14-8-4-6-9(7-5-8)17-13(18)12-10(15)2-1-3-11(12)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6553 kcal/mol

Physical Properties
Molecular Weight: 251.207 g/mol	logS: -4.23981	SlogP: 3.3562	Reactive groups: 0

Topological Properties
Globularity: 0.0552807	Sterimol/B1: 2.70885	Sterimol/B2: 3.18257	Sterimol/B3: 3.33884
Sterimol/B4: 3.8329	Sterimol/L: 14.5348

Surface and Volume Properties
Accessible surface: 437.978	Positive charged surface: 192.971	Negative charged surface: 245.007	Volume: 209.25
Hydrophobic surface: 400.246	Hydrophilic surface: 37.732

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.