MMsINC Database Search


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MMsINC code: MMs02900618

Type: Neutral
Formula: C₇H₄F₃NO₂

SMILES:

FC(F)(F)C(Oc1ncccc1)=O

InChI:

InChI=1/C7H4F3NO2/c8-7(9,10)6(12)13-5-3-1-2-4-11-5/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9249 kcal/mol

Physical Properties
Molecular Weight: 191.108 g/mol	logS: -1.86715	SlogP: 1.9692	Reactive groups: 0

Topological Properties
Globularity: 0.0224056	Sterimol/B1: 2.63756	Sterimol/B2: 2.63958	Sterimol/B3: 2.92941
Sterimol/B4: 4.81046	Sterimol/L: 11.0523

Surface and Volume Properties
Accessible surface: 343.537	Positive charged surface: 143.563	Negative charged surface: 199.974	Volume: 140.125
Hydrophobic surface: 171.592	Hydrophilic surface: 171.945

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.