MMsINC Database Search


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MMsINC code: MMs00053142

Type: Neutral
Formula: C₇H₄F₃NO₂

SMILES:

Fc1c(N)c(F)c(F)cc1C(O)=O

InChI:

InChI=1/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4852 kcal/mol

Physical Properties
Molecular Weight: 191.108 g/mol	logS: -1.9601	SlogP: 1.3843	Reactive groups: 0

Topological Properties
Globularity: 2.45361e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09813	Sterimol/B3: 3.38609
Sterimol/B4: 5.05771	Sterimol/L: 10.328

Surface and Volume Properties
Accessible surface: 314.958	Positive charged surface: 159.052	Negative charged surface: 155.906	Volume: 134.375
Hydrophobic surface: 167.066	Hydrophilic surface: 147.892

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00053143
APOLLO-ZINC02555151