MMsINC Database Search


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MMsINC code: MMs00055657

Type: Neutral
Formula: C₉H₈F₃NO₂

SMILES:

Fc1c(F)cc(cc1F)CC(N)C(O)=O

InChI:

InChI=1/C9H8F3NO2/c10-5-1-4(2-6(11)8(5)12)3-7(13)9(14)15/h1-2,7H,3,13H2,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6209 kcal/mol

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

Topological Properties
Globularity: 0.0732556	Sterimol/B1: 2.64815	Sterimol/B2: 2.8705	Sterimol/B3: 3.14089
Sterimol/B4: 5.02366	Sterimol/L: 12.0819

Surface and Volume Properties
Accessible surface: 370.523	Positive charged surface: 175.747	Negative charged surface: 194.776	Volume: 171
Hydrophobic surface: 234.799	Hydrophilic surface: 135.724

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.