MMsINC Database Search


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MMsINC code: MMs00615090

Type: Neutral
Formula: C₁₀H₁₀F₃NO

SMILES:

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

InChI:

InChI=1/C10H10F3NO/c1-2-7-3-5-8(6-4-7)14-9(15)10(11,12)13/h3-6H,2H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.138 kcal/mol

Physical Properties
Molecular Weight: 217.19 g/mol	logS: -3.6591	SlogP: 3.16967	Reactive groups: 0

Topological Properties
Globularity: 0.0489242	Sterimol/B1: 2.25826	Sterimol/B2: 3.38499	Sterimol/B3: 3.46272
Sterimol/B4: 4.14442	Sterimol/L: 13.3923

Surface and Volume Properties
Accessible surface: 406.678	Positive charged surface: 184.396	Negative charged surface: 222.282	Volume: 185.75
Hydrophobic surface: 224.488	Hydrophilic surface: 182.19

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.