MMsINC Database Search


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MMsINC code: MMs03240211

Type: Neutral
Formula: C₁₄H₁₄F₃NO₂

SMILES:

FC(F)(F)C(CC(OCC)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H14F3NO2/c1-2-20-13(19)7-11(14(15,16)17)10-8-18-12-6-4-3-5-9(10)12/h3-6,8,11,18H,2,7H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7322 kcal/mol

Physical Properties
Molecular Weight: 285.265 g/mol	logS: -3.28466	SlogP: 4.1869	Reactive groups: 1

Topological Properties
Globularity: 0.196037	Sterimol/B1: 3.18066	Sterimol/B2: 3.8862	Sterimol/B3: 4.23933
Sterimol/B4: 6.99232	Sterimol/L: 12.7893

Surface and Volume Properties
Accessible surface: 489.871	Positive charged surface: 270.389	Negative charged surface: 217.606	Volume: 249
Hydrophobic surface: 313.84	Hydrophilic surface: 176.031

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