MMsINC Database Search


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MMsINC code: MMs02224129

Type: Neutral
Formula: C₉H₈F₃NO

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C9H8F3NO/c1-6-2-4-7(5-3-6)13-8(14)9(10,11)12/h2-5H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1913 kcal/mol

Physical Properties
Molecular Weight: 203.163 g/mol	logS: -3.14388	SlogP: 2.91572	Reactive groups: 0

Topological Properties
Globularity: 0.0311145	Sterimol/B1: 2.52867	Sterimol/B2: 2.86428	Sterimol/B3: 3.32446
Sterimol/B4: 4.22582	Sterimol/L: 12.0758

Surface and Volume Properties
Accessible surface: 379.01	Positive charged surface: 158.658	Negative charged surface: 220.352	Volume: 165.875
Hydrophobic surface: 222.404	Hydrophilic surface: 156.606

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.