MMsINC Database Search


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MMsINC code: MMs00081515

Type: Neutral
Formula: C₁₃H₈F₃NO

SMILES:

Fc1ccccc1C(=O)Nc1ccc(F)cc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.192 kcal/mol

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

Topological Properties
Globularity: 0.0148588	Sterimol/B1: 2.28412	Sterimol/B2: 2.70357	Sterimol/B3: 2.76713
Sterimol/B4: 5.28472	Sterimol/L: 14.5226

Surface and Volume Properties
Accessible surface: 427.709	Positive charged surface: 194.675	Negative charged surface: 233.034	Volume: 207.625
Hydrophobic surface: 396.696	Hydrophilic surface: 31.013

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.