MMsINC Database Search


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MMsINC code: MMs00121103

Type: Neutral
Formula: C₁₀H₈F₃NO₃

SMILES:

FC(F)(F)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C10H8F3NO3/c1-17-8(15)6-4-2-3-5-7(6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0314 kcal/mol

Physical Properties
Molecular Weight: 247.172 g/mol	logS: -3.05169	SlogP: 2.3939	Reactive groups: 0

Topological Properties
Globularity: 0.039545	Sterimol/B1: 2.62132	Sterimol/B2: 2.64054	Sterimol/B3: 2.89609
Sterimol/B4: 7.37952	Sterimol/L: 12.1133

Surface and Volume Properties
Accessible surface: 412.606	Positive charged surface: 208.242	Negative charged surface: 204.364	Volume: 192.875
Hydrophobic surface: 238.529	Hydrophilic surface: 174.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.