MMsINC Database Search


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MMsINC code: MMs02225471

Type: Neutral
Formula: C₁₁H₈F₃NO₂

SMILES:

FC(F)(F)C=1OC(=O)C(N=1)Cc1ccccc1

InChI:

InChI=1/C11H8F3NO2/c12-11(13,14)10-15-8(9(16)17-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2834 kcal/mol

Physical Properties
Molecular Weight: 243.184 g/mol	logS: -3.8622	SlogP: 2.53517	Reactive groups: 0

Topological Properties
Globularity: 0.0795844	Sterimol/B1: 2.53546	Sterimol/B2: 3.19757	Sterimol/B3: 3.48603
Sterimol/B4: 5.7947	Sterimol/L: 12.06

Surface and Volume Properties
Accessible surface: 414.918	Positive charged surface: 163.785	Negative charged surface: 251.133	Volume: 193.75
Hydrophobic surface: 224.801	Hydrophilic surface: 190.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.