MMsINC Database Search


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MMsINC code: MMs02617506

Type: Neutral
Formula: C₉H₈F₃NO₂

SMILES:

Fc1cc(F)c(F)cc1CC(N)C(O)=O

InChI:

InChI=1/C9H8F3NO2/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3,8H,2,13H2,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5342 kcal/mol

Physical Properties
Molecular Weight: 219.162 g/mol	logS: -1.99205	SlogP: 1.05827	Reactive groups: 0

Topological Properties
Globularity: 0.0832709	Sterimol/B1: 2.34756	Sterimol/B2: 2.54625	Sterimol/B3: 3.74369
Sterimol/B4: 4.95035	Sterimol/L: 12.0976

Surface and Volume Properties
Accessible surface: 370.925	Positive charged surface: 176.288	Negative charged surface: 194.637	Volume: 172.875
Hydrophobic surface: 233.354	Hydrophilic surface: 137.571

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.