MMsINC Database Search


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MMsINC code: MMs02625399

Type: Neutral
Formula: C₁₁H₈F₃NO

SMILES:

FC(F)(F)c1cc2C=CC(=O)N(c2cc1)C

InChI:

InChI=1/C11H8F3NO/c1-15-9-4-3-8(11(12,13)14)6-7(9)2-5-10(15)16/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9457 kcal/mol

Physical Properties
Molecular Weight: 227.185 g/mol	logS: -3.16575	SlogP: 3.0065	Reactive groups: 0

Topological Properties
Globularity: 0.027177	Sterimol/B1: 2.23111	Sterimol/B2: 2.63699	Sterimol/B3: 2.64034
Sterimol/B4: 6.31037	Sterimol/L: 11.3953

Surface and Volume Properties
Accessible surface: 378.822	Positive charged surface: 174.343	Negative charged surface: 204.479	Volume: 184.75
Hydrophobic surface: 233.702	Hydrophilic surface: 145.12

Pharmacophoric Properties
Hydrogen bond donors: 0	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.