MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00051727

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1616 kcal/mol

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

Topological Properties
Globularity: 0.0836666	Sterimol/B1: 2.52993	Sterimol/B2: 2.71251	Sterimol/B3: 3.59868
Sterimol/B4: 4.93382	Sterimol/L: 12.0402

Surface and Volume Properties
Accessible surface: 378.405	Positive charged surface: 188.031	Negative charged surface: 190.374	Volume: 171.125
Hydrophobic surface: 238.667	Hydrophilic surface: 139.738

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.