MMsINC Database Search


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MMsINC code: MMs00495996

Type: Neutral
Formula: C₁₃H₈F₃NO

SMILES:

Fc1c(cccc1F)C(=O)Nc1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3065 kcal/mol

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

Topological Properties
Globularity: 0.0155524	Sterimol/B1: 2.097	Sterimol/B2: 2.71491	Sterimol/B3: 2.9781
Sterimol/B4: 5.04502	Sterimol/L: 14.2425

Surface and Volume Properties
Accessible surface: 429.071	Positive charged surface: 196.802	Negative charged surface: 232.269	Volume: 210.25
Hydrophobic surface: 394.538	Hydrophilic surface: 34.533

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.